(5R,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
C169H185Cl2F12N19O19S6 — CID 158172531
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(5R,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@@H](C)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@@H](C)N(Cc2ccc(Cl)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@H](C)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@H](C)N(Cc2ccc(Cl)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/2C29H32F3N3O3S.2C28H32ClN3O3S.C28H28F3N3O4S.C27H29F3N4O3S/c2*1-5-39(37,38)24-12-8-20(9-13-24)15-34-28(36)22-14-25-19(4)35(27(18(2)3)26(25)33-16-22)17-21-6-10-23(11-7-21)29(30,31)32;2*1-5-36(34,35)24-12-8-20(9-13-24)15-31-28(33)22-14-25-19(4)32(17-21-6-10-23(29)11-7-21)27(18(2)3)26(25)30-16-22;1-4-39(37,38)22-11-7-18(8-12-22)14-33-26(35)20-13-23-24(32-15-20)25(17(2)3)34(27(23)36)16-19-5-9-21(10-6-19)28(29,30)31;1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30/h2*6-14,16,18-19,27H,5,15,17H2,1-4H3,(H,34,36);2*6-14,16,18-19,27H,5,15,17H2,1-4H3,(H,31,33);5-13,15,17,25H,4,14,16H2,1-3H3,(H,33,35);5-12,14,17,25H,4,13,15-16H2,1-3H3,(H,33,35)/t19-,27+;19-,27-;19-,27+;19-,27-;2*25-/m101000/s1
InChIKeyFXPYSBLBQQQHQL-KOGOBIGFSA-N
MW3277.74 g/mol
LogP33.77
Rot. Bonds48
About (5R,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
(5R,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 158172531) has the molecular formula C169H185Cl2F12N19O19S6 and a molecular weight of 3277.74 g/mol. Its IUPAC name is (5R,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | (5R,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 158172531 |
| Molecular Formula | C169H185Cl2F12N19O19S6 |
| Molecular Weight | 3277.74 g/mol |
| Exact Mass | 3274.16 |
| IUPAC Name | (5R,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide |
| SMILES | CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@@H](C)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@@H](C)N(Cc2ccc(Cl)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@H](C)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@H](C)N(Cc2ccc(Cl)cc2)[C@H]3C(C)C)cc1 |
| InChI | InChI=1S/2C29H32F3N3O3S.2C28H32ClN3O3S.C28H28F3N3O4S.C27H29F3N4O3S/c2*1-5-39(37,38)24-12-8-20(9-13-24)15-34-28(36)22-14-25-19(4)35(27(18(2)3)26(25)33-16-22)17-21-6-10-23(11-7-21)29(30,31)32;2*1-5-36(34,35)24-12-8-20(9-13-24)15-31-28(33)22-14-25-19(4)32(17-21-6-10-23(29)11-7-21)27(18(2)3)26(25)30-16-22;1-4-39(37,38)22-11-7-18(8-12-22)14-33-26(35)20-13-23-24(32-15-20)25(17(2)3)34(27(23)36)16-19-5-9-21(10-6-19)28(29,30)31;1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30/h2*6-14,16,18-19,27H,5,15,17H2,1-4H3,(H,34,36);2*6-14,16,18-19,27H,5,15,17H2,1-4H3,(H,31,33);5-13,15,17,25H,4,14,16H2,1-3H3,(H,33,35);5-12,14,17,25H,4,13,15-16H2,1-3H3,(H,33,35)/t19-,27+;19-,27-;19-,27+;19-,27-;2*25-/m101000/s1 |
| InChIKey | FXPYSBLBQQQHQL-KOGOBIGFSA-N |
| XLogP | 33.77 |
| TPSA | 506.18 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 227 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3277.74 |
| LogP ≤ 5 | 33.77 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 31 |
Frequently Asked Questions
What is the IUPAC name of (5R,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (5R,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 158172531) is (5R,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (5R,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (5R,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@@H](C)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@@H](C)N(Cc2ccc(Cl)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@H](C)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@H](C)N(Cc2ccc(Cl)cc2)[C@H]3C(C)C)cc1.
What is the InChIKey of (5R,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is FXPYSBLBQQQHQL-KOGOBIGFSA-N. The full InChI is InChI=1S/2C29H32F3N3O3S.2C28H32ClN3O3S.C28H28F3N3O4S.C27H29F3N4O3S/c2*1-5-39(37,38)24-12-8-20(9-13-24)15-34-28(36)22-14-25-19(4)35(27(18(2)3)26(25)33-16-22)17-21-6-10-23(11-7-21)29(30,31)32;2*1-5-36(34,35)24-12-8-20(9-13-24)15-31-28(33)22-14-25-19(4)32(17-21-6-10-23(29)11-7-21)27(18(2)3)26(25)30-16-22;1-4-39(37,38)22-11-7-18(8-12-22)14-33-26(35)20-13-23-24(32-15-20)25(17(2)3)34(27(23)36)16-19-5-9-21(10-6-19)28(29,30)31;1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30/h2*6-14,16,18-19,27H,5,15,17H2,1-4H3,(H,34,36);2*6-14,16,18-19,27H,5,15,17H2,1-4H3,(H,31,33);5-13,15,17,25H,4,14,16H2,1-3H3,(H,33,35);5-12,14,17,25H,4,13,15-16H2,1-3H3,(H,33,35)/t19-,27+;19-,27-;19-,27+;19-,27-;2*25-/m101000/s1.
What are the key properties of (5R,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(5R,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 3277.74 g/mol, XLogP of 33.77, 48 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5R,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 158172531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158172531 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.