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 20:44:38 UTC |
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Update Date | 2021-09-24 20:44:38 UTC |
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HMDB ID | HMDB0304881 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Elexacaftor/Ivacaftor/Tezacaftor |
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Description | Based on a literature review very few articles have been published on N-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboximidic acid. |
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Structure | C[C@@H]1CN(C2=NC(=CC=C2C(=O)NS(=O)(=O)C2=CN(C)N=C2C)N2C=CC(OCC(C)(C)C(F)(F)F)=N2)C(C)(C)C1 InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1 |
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Synonyms | Value | Source |
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N-[(1,3-Dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboximidate | Generator | N-[(1,3-Dimethyl-1H-pyrazol-4-yl)sulphonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboximidate | Generator | N-[(1,3-Dimethyl-1H-pyrazol-4-yl)sulphonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboximidic acid | Generator |
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Chemical Formula | C26H34F3N7O4S |
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Average Molecular Weight | 597.66 |
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Monoisotopic Molecular Weight | 597.234508266 |
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IUPAC Name | N-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide |
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Traditional Name | N-(1,3-dimethylpyrazol-4-ylsulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1CN(C2=NC(=CC=C2C(=O)NS(=O)(=O)C2=CN(C)N=C2C)N2C=CC(OCC(C)(C)C(F)(F)F)=N2)C(C)(C)C1 |
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InChI Identifier | InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1 |
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InChI Key | MVRHVFSOIWFBTE-INIZCTEOSA-N |
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Chemical Taxonomy |
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Classification | Not classified |
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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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Elexacaftor/Ivacaftor/Tezacaftor,1TMS,isomer #1 | CC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C | 3798.8 | Semi standard non polar | 33892256 | Elexacaftor/Ivacaftor/Tezacaftor,1TMS,isomer #1 | CC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C | 4339.6 | Standard non polar | 33892256 | Elexacaftor/Ivacaftor/Tezacaftor,1TMS,isomer #1 | CC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C | 4798.6 | Standard polar | 33892256 | Elexacaftor/Ivacaftor/Tezacaftor,1TBDMS,isomer #1 | CC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C(C)(C)C | 3988.9 | Semi standard non polar | 33892256 | Elexacaftor/Ivacaftor/Tezacaftor,1TBDMS,isomer #1 | CC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C(C)(C)C | 4585.6 | Standard non polar | 33892256 | Elexacaftor/Ivacaftor/Tezacaftor,1TBDMS,isomer #1 | CC1=NN(C)C=C1S(=O)(=O)N(C(=O)C1=CC=C(N2C=CC(OCC(C)(C)C(F)(F)F)=N2)N=C1N1C[C@@H](C)CC1(C)C)[Si](C)(C)C(C)(C)C | 4810.2 | Standard polar | 33892256 |
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