N-[(2-amino-3-pyridinyl)sulfonyl]-6-(1H-indol-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-(3-aminopyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
C81H90F4N16O11S3 — CID 158711718
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(2-amino-3-pyridinyl)sulfonyl]-6-(1H-indol-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-(3-aminopyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)N3CCC(N)C3)c(N3CCCC3c3ccccc3)n2)c1.CC1CN(c2nc(-c3cccc4[nH]ccc34)ccc2C(=O)NS(=O)(=O)c2cccnc2N)C(C)(C)C1.CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(OCc3ccc(C(F)(F)F)nc3)n2)C(C)(C)C1
InChIInChI=1S/C30H36FN5O4S.C26H28N6O3S.C25H26F3N5O4S/c1-20(2)19-40-25-16-22(15-23(31)17-25)27-11-10-26(30(37)34-41(38,39)35-14-12-24(32)18-35)29(33-27)36-13-6-9-28(36)21-7-4-3-5-8-21;1-16-14-26(2,3)32(15-16)24-19(25(33)31-36(34,35)22-8-5-12-29-23(22)27)9-10-21(30-24)17-6-4-7-20-18(17)11-13-28-20;1-16-12-24(2,3)33(14-16)22-18(6-5-11-29-22)23(34)32-38(35,36)21-8-4-7-20(31-21)37-15-17-9-10-19(30-13-17)25(26,27)28/h3-5,7-8,10-11,15-17,20,24,28H,6,9,12-14,18-19,32H2,1-2H3,(H,34,37);4-13,16,28H,14-15H2,1-3H3,(H2,27,29)(H,31,33);4-11,13,16H,12,14-15H2,1-3H3,(H,32,34)
InChIKeyIIUQSUCXWFVYJK-UHFFFAOYSA-N
MW1635.90 g/mol
LogP12.44
Rot. Bonds21
About N-[(2-amino-3-pyridinyl)sulfonyl]-6-(1H-indol-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-(3-aminopyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
N-[(2-amino-3-pyridinyl)sulfonyl]-6-(1H-indol-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-(3-aminopyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 158711718) has the molecular formula C81H90F4N16O11S3 and a molecular weight of 1635.90 g/mol. Its IUPAC name is N-[(2-amino-3-pyridinyl)sulfonyl]-6-(1H-indol-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-(3-aminopyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[(2-amino-3-pyridinyl)sulfonyl]-6-(1H-indol-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-(3-aminopyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide |
|---|---|
| PubChem CID | 158711718 |
| Molecular Formula | C81H90F4N16O11S3 |
| Molecular Weight | 1635.90 g/mol |
| Exact Mass | 1634.61 |
| IUPAC Name | N-[(2-amino-3-pyridinyl)sulfonyl]-6-(1H-indol-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-(3-aminopyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide |
| SMILES | CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)N3CCC(N)C3)c(N3CCCC3c3ccccc3)n2)c1.CC1CN(c2nc(-c3cccc4[nH]ccc34)ccc2C(=O)NS(=O)(=O)c2cccnc2N)C(C)(C)C1.CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(OCc3ccc(C(F)(F)F)nc3)n2)C(C)(C)C1 |
| InChI | InChI=1S/C30H36FN5O4S.C26H28N6O3S.C25H26F3N5O4S/c1-20(2)19-40-25-16-22(15-23(31)17-25)27-11-10-26(30(37)34-41(38,39)35-14-12-24(32)18-35)29(33-27)36-13-6-9-28(36)21-7-4-3-5-8-21;1-16-14-26(2,3)32(15-16)24-19(25(33)31-36(34,35)22-8-5-12-29-23(22)27)9-10-21(30-24)17-6-4-7-20-18(17)11-13-28-20;1-16-12-24(2,3)33(14-16)22-18(6-5-11-29-22)23(34)32-38(35,36)21-8-4-7-20(31-21)37-15-17-9-10-19(30-13-17)25(26,27)28/h3-5,7-8,10-11,15-17,20,24,28H,6,9,12-14,18-19,32H2,1-2H3,(H,34,37);4-13,16,28H,14-15H2,1-3H3,(H2,27,29)(H,31,33);4-11,13,16H,12,14-15H2,1-3H3,(H,32,34) |
| InChIKey | IIUQSUCXWFVYJK-UHFFFAOYSA-N |
| XLogP | 12.44 |
| TPSA | 366.31 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 115 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1635.90 |
| LogP ≤ 5 | 12.44 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of N-[(2-amino-3-pyridinyl)sulfonyl]-6-(1H-indol-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-(3-aminopyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[(2-amino-3-pyridinyl)sulfonyl]-6-(1H-indol-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-(3-aminopyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 158711718) is N-[(2-amino-3-pyridinyl)sulfonyl]-6-(1H-indol-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-(3-aminopyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-amino-3-pyridinyl)sulfonyl]-6-(1H-indol-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-(3-aminopyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2-amino-3-pyridinyl)sulfonyl]-6-(1H-indol-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-(3-aminopyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)N3CCC(N)C3)c(N3CCCC3c3ccccc3)n2)c1.CC1CN(c2nc(-c3cccc4[nH]ccc34)ccc2C(=O)NS(=O)(=O)c2cccnc2N)C(C)(C)C1.CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(OCc3ccc(C(F)(F)F)nc3)n2)C(C)(C)C1.
What is the InChIKey of N-[(2-amino-3-pyridinyl)sulfonyl]-6-(1H-indol-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-(3-aminopyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is IIUQSUCXWFVYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O4S.C26H28N6O3S.C25H26F3N5O4S/c1-20(2)19-40-25-16-22(15-23(31)17-25)27-11-10-26(30(37)34-41(38,39)35-14-12-24(32)18-35)29(33-27)36-13-6-9-28(36)21-7-4-3-5-8-21;1-16-14-26(2,3)32(15-16)24-19(25(33)31-36(34,35)22-8-5-12-29-23(22)27)9-10-21(30-24)17-6-4-7-20-18(17)11-13-28-20;1-16-12-24(2,3)33(14-16)22-18(6-5-11-29-22)23(34)32-38(35,36)21-8-4-7-20(31-21)37-15-17-9-10-19(30-13-17)25(26,27)28/h3-5,7-8,10-11,15-17,20,24,28H,6,9,12-14,18-19,32H2,1-2H3,(H,34,37);4-13,16,28H,14-15H2,1-3H3,(H2,27,29)(H,31,33);4-11,13,16H,12,14-15H2,1-3H3,(H,32,34).
What are the key properties of N-[(2-amino-3-pyridinyl)sulfonyl]-6-(1H-indol-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-(3-aminopyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[(2-amino-3-pyridinyl)sulfonyl]-6-(1H-indol-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-(3-aminopyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 1635.90 g/mol, XLogP of 12.44, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-pyridinyl)sulfonyl]-6-(1H-indol-4-yl)-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-(3-aminopyrrolidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 158711718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158711718 — identifiers, structure, computed properties (public domain)
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