6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
C79H91F5N14O12S3 — CID 157142877
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(OCc3cccc(C(F)(F)F)c3)n2)C(C)(C)C1.C[C@@H]1CN(c2nc(-c3cc(F)ccc3F)ccc2C(=O)NS(=O)(=O)C2=CC=CCC2=O)C(C)(C)C1.C[C@@H]1CN(c2nc(-n3ccc(OCC(C)(C)C)n3)ccc2C(=O)NS(=O)(=O)c2cccc(N(C)C)n2)C(C)(C)C1
InChIInChI=1S/C28H39N7O4S.C26H27F3N4O4S.C25H25F2N3O4S/c1-19-16-28(5,6)34(17-19)25-20(26(36)32-40(37,38)24-11-9-10-21(29-24)33(7)8)12-13-22(30-25)35-15-14-23(31-35)39-18-27(2,3)4;1-17-14-25(2,3)33(15-17)23-20(9-6-12-30-23)24(34)32-38(35,36)22-11-5-10-21(31-22)37-16-18-7-4-8-19(13-18)26(27,28)29;1-15-13-25(2,3)30(14-15)23-17(9-11-20(28-23)18-12-16(26)8-10-19(18)27)24(32)29-35(33,34)22-7-5-4-6-21(22)31/h9-15,19H,16-18H2,1-8H3,(H,32,36);4-13,17H,14-16H2,1-3H3,(H,32,34);4-5,7-12,15H,6,13-14H2,1-3H3,(H,29,32)/t19-;;15-/m0.0/s1
InChIKeyAKJPNOXDXFROBS-ZOHWTFIBSA-N
MW1619.87 g/mol
LogP12.84
Rot. Bonds20
About 6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 157142877) has the molecular formula C79H91F5N14O12S3 and a molecular weight of 1619.87 g/mol. Its IUPAC name is 6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide |
|---|---|
| PubChem CID | 157142877 |
| Molecular Formula | C79H91F5N14O12S3 |
| Molecular Weight | 1619.87 g/mol |
| Exact Mass | 1618.60 |
| IUPAC Name | 6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide |
| SMILES | CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(OCc3cccc(C(F)(F)F)c3)n2)C(C)(C)C1.C[C@@H]1CN(c2nc(-c3cc(F)ccc3F)ccc2C(=O)NS(=O)(=O)C2=CC=CCC2=O)C(C)(C)C1.C[C@@H]1CN(c2nc(-n3ccc(OCC(C)(C)C)n3)ccc2C(=O)NS(=O)(=O)c2cccc(N(C)C)n2)C(C)(C)C1 |
| InChI | InChI=1S/C28H39N7O4S.C26H27F3N4O4S.C25H25F2N3O4S/c1-19-16-28(5,6)34(17-19)25-20(26(36)32-40(37,38)24-11-9-10-21(29-24)33(7)8)12-13-22(30-25)35-15-14-23(31-35)39-18-27(2,3)4;1-17-14-25(2,3)33(15-17)23-20(9-6-12-30-23)24(34)32-38(35,36)22-11-5-10-21(31-22)37-16-18-7-4-8-19(13-18)26(27,28)29;1-15-13-25(2,3)30(14-15)23-17(9-11-20(28-23)18-12-16(26)8-10-19(18)27)24(32)29-35(33,34)22-7-5-4-6-21(22)31/h9-15,19H,16-18H2,1-8H3,(H,32,36);4-13,17H,14-16H2,1-3H3,(H,32,34);4-5,7-12,15H,6,13-14H2,1-3H3,(H,29,32)/t19-;;15-/m0.0/s1 |
| InChIKey | AKJPNOXDXFROBS-ZOHWTFIBSA-N |
| XLogP | 12.84 |
| TPSA | 320.48 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 113 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1619.87 |
| LogP ≤ 5 | 12.84 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of 6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 157142877) is 6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(OCc3cccc(C(F)(F)F)c3)n2)C(C)(C)C1.C[C@@H]1CN(c2nc(-c3cc(F)ccc3F)ccc2C(=O)NS(=O)(=O)C2=CC=CCC2=O)C(C)(C)C1.C[C@@H]1CN(c2nc(-n3ccc(OCC(C)(C)C)n3)ccc2C(=O)NS(=O)(=O)c2cccc(N(C)C)n2)C(C)(C)C1.
What is the InChIKey of 6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is AKJPNOXDXFROBS-ZOHWTFIBSA-N. The full InChI is InChI=1S/C28H39N7O4S.C26H27F3N4O4S.C25H25F2N3O4S/c1-19-16-28(5,6)34(17-19)25-20(26(36)32-40(37,38)24-11-9-10-21(29-24)33(7)8)12-13-22(30-25)35-15-14-23(31-35)39-18-27(2,3)4;1-17-14-25(2,3)33(15-17)23-20(9-6-12-30-23)24(34)32-38(35,36)22-11-5-10-21(31-22)37-16-18-7-4-8-19(13-18)26(27,28)29;1-15-13-25(2,3)30(14-15)23-17(9-11-20(28-23)18-12-16(26)8-10-19(18)27)24(32)29-35(33,34)22-7-5-4-6-21(22)31/h9-15,19H,16-18H2,1-8H3,(H,32,36);4-13,17H,14-16H2,1-3H3,(H,32,34);4-5,7-12,15H,6,13-14H2,1-3H3,(H,29,32)/t19-;;15-/m0.0/s1.
What are the key properties of 6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 1619.87 g/mol, XLogP of 12.84, 20 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 157142877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157142877 — identifiers, structure, computed properties (public domain)
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