Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 21:13:23 UTC |
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Update Date | 2021-09-24 21:13:23 UTC |
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HMDB ID | HMDB0304896 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Larotrectinib |
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Description | (3S)-N-{5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-3-hydroxypyrrolidine-1-carboximidic acid belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on (3S)-N-{5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-3-hydroxypyrrolidine-1-carboximidic acid. |
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Structure | O[C@H]1CCN(C1)C(=O)NC1=C2N=C(C=CN2N=C1)N1CCC[C@@H]1C1=C(F)C=CC(F)=C1 InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 |
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Synonyms | Value | Source |
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(3S)-N-{5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-3-hydroxypyrrolidine-1-carboximidate | Generator | ARRY-470 | MeSH | LOXO-101 | MeSH | N-(5-(2-(2,5-Difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide | MeSH | Vitrakvi | MeSH |
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Chemical Formula | C21H22F2N6O2 |
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Average Molecular Weight | 428.444 |
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Monoisotopic Molecular Weight | 428.177230298 |
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IUPAC Name | (3S)-N-{5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-3-hydroxypyrrolidine-1-carboxamide |
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Traditional Name | (3S)-N-{5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-3-hydroxypyrrolidine-1-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | O[C@H]1CCN(C1)C(=O)NC1=C2N=C(C=CN2N=C1)N1CCC[C@@H]1C1=C(F)C=CC(F)=C1 |
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InChI Identifier | InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 |
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InChI Key | NYNZQNWKBKUAII-KBXCAEBGSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolidines |
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Sub Class | Phenylpyrrolidines |
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Direct Parent | Phenylpyrrolidines |
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Alternative Parents | |
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Substituents | - 2-phenylpyrrolidine
- Pyrazolo[1,5-a]pyrimidine
- Pyrazolopyrimidine
- Pyrrolidine carboxylic acid or derivatives
- Dialkylarylamine
- Pyrrolidine-1-carboxamide
- Aminopyrimidine
- Fluorobenzene
- Halobenzene
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Pyrimidine
- Imidolactam
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Pyrazole
- Azole
- Urea
- Tertiary amine
- Secondary alcohol
- Azacycle
- Amine
- Organohalogen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Organofluoride
- Organonitrogen compound
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Larotrectinib,2TMS,isomer #1 | C[Si](C)(C)O[C@H]1CCN(C(=O)N(C2=C3N=C(N4CCC[C@@H]4C4=CC(F)=CC=C4F)C=CN3N=C2)[Si](C)(C)C)C1 | 3550.7 | Semi standard non polar | 33892256 | Larotrectinib,2TMS,isomer #1 | C[Si](C)(C)O[C@H]1CCN(C(=O)N(C2=C3N=C(N4CCC[C@@H]4C4=CC(F)=CC=C4F)C=CN3N=C2)[Si](C)(C)C)C1 | 3480.5 | Standard non polar | 33892256 | Larotrectinib,2TMS,isomer #1 | C[Si](C)(C)O[C@H]1CCN(C(=O)N(C2=C3N=C(N4CCC[C@@H]4C4=CC(F)=CC=C4F)C=CN3N=C2)[Si](C)(C)C)C1 | 4650.3 | Standard polar | 33892256 | Larotrectinib,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1CCN(C(=O)N(C2=C3N=C(N4CCC[C@@H]4C4=CC(F)=CC=C4F)C=CN3N=C2)[Si](C)(C)C(C)(C)C)C1 | 3934.4 | Semi standard non polar | 33892256 | Larotrectinib,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1CCN(C(=O)N(C2=C3N=C(N4CCC[C@@H]4C4=CC(F)=CC=C4F)C=CN3N=C2)[Si](C)(C)C(C)(C)C)C1 | 3934.8 | Standard non polar | 33892256 | Larotrectinib,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1CCN(C(=O)N(C2=C3N=C(N4CCC[C@@H]4C4=CC(F)=CC=C4F)C=CN3N=C2)[Si](C)(C)C(C)(C)C)C1 | 4670.8 | Standard polar | 33892256 |
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