(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
C163H175F12N27O18S6 — CID 161426661
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@@H]1c2ncc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc2CN1Cc1ccc(C(F)(F)F)cn1.CC(C)[C@H]1c2ncc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc2CN1Cc1ccc(C(F)(F)F)cn1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(-c4nnn(C)n4)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)nc2)[C@@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)nc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C29H33N7O3S.C28H30N4O3S.2C27H29F3N4O3S.2C26H27F3N4O3S/c1-5-40(38,39)25-12-8-20(9-13-25)15-31-29(37)23-14-24-18-36(27(19(2)3)26(24)30-16-23)17-21-6-10-22(11-7-21)28-32-34-35(4)33-28;1-4-36(34,35)25-11-9-21(10-12-25)15-31-28(33)23-13-24-18-32(27(19(2)3)26(24)30-16-23)17-22-7-5-20(14-29)6-8-22;2*1-4-38(36,37)22-8-5-18(6-9-22)12-33-26(35)20-11-21-16-34(25(17(2)3)24(21)32-14-20)15-19-7-10-23(31-13-19)27(28,29)30;2*1-16(2)24-23-19(14-33(24)15-21-7-6-20(13-30-21)26(27,28)29)10-18(12-31-23)25(34)32-11-17-4-8-22(9-5-17)37(3,35)36/h6-14,16,19,27H,5,15,17-18H2,1-4H3,(H,31,37);5-13,16,19,27H,4,15,17-18H2,1-3H3,(H,31,33);2*5-11,13-14,17,25H,4,12,15-16H2,1-3H3,(H,33,35);2*4-10,12-13,16,24H,11,14-15H2,1-3H3,(H,32,34)/t2*27-;2*25-;2*24-/m001010/s1
InChIKeyVXLGFSZGKGDMHE-UREYEHMJSA-N
MW3220.74 g/mol
LogP27.05
Rot. Bonds47
About (7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 161426661) has the molecular formula C163H175F12N27O18S6 and a molecular weight of 3220.74 g/mol. Its IUPAC name is (7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | (7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 161426661 |
| Molecular Formula | C163H175F12N27O18S6 |
| Molecular Weight | 3220.74 g/mol |
| Exact Mass | 3218.17 |
| IUPAC Name | (7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide |
| SMILES | CC(C)[C@@H]1c2ncc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc2CN1Cc1ccc(C(F)(F)F)cn1.CC(C)[C@H]1c2ncc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc2CN1Cc1ccc(C(F)(F)F)cn1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(-c4nnn(C)n4)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)nc2)[C@@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)nc2)[C@H]3C(C)C)cc1 |
| InChI | InChI=1S/C29H33N7O3S.C28H30N4O3S.2C27H29F3N4O3S.2C26H27F3N4O3S/c1-5-40(38,39)25-12-8-20(9-13-25)15-31-29(37)23-14-24-18-36(27(19(2)3)26(24)30-16-23)17-21-6-10-22(11-7-21)28-32-34-35(4)33-28;1-4-36(34,35)25-11-9-21(10-12-25)15-31-28(33)23-13-24-18-32(27(19(2)3)26(24)30-16-23)17-22-7-5-20(14-29)6-8-22;2*1-4-38(36,37)22-8-5-18(6-9-22)12-33-26(35)20-11-21-16-34(25(17(2)3)24(21)32-14-20)15-19-7-10-23(31-13-19)27(28,29)30;2*1-16(2)24-23-19(14-33(24)15-21-7-6-20(13-30-21)26(27,28)29)10-18(12-31-23)25(34)32-11-17-4-8-22(9-5-17)37(3,35)36/h6-14,16,19,27H,5,15,17-18H2,1-4H3,(H,31,37);5-13,16,19,27H,4,15,17-18H2,1-3H3,(H,31,33);2*5-11,13-14,17,25H,4,12,15-16H2,1-3H3,(H,33,35);2*4-10,12-13,16,24H,11,14-15H2,1-3H3,(H,32,34)/t2*27-;2*25-;2*24-/m001010/s1 |
| InChIKey | VXLGFSZGKGDMHE-UREYEHMJSA-N |
| XLogP | 27.05 |
| TPSA | 595.17 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 226 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3220.74 |
| LogP ≤ 5 | 27.05 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 39 |
Frequently Asked Questions
What is the IUPAC name of (7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 161426661) is (7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(C)[C@@H]1c2ncc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc2CN1Cc1ccc(C(F)(F)F)cn1.CC(C)[C@H]1c2ncc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc2CN1Cc1ccc(C(F)(F)F)cn1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(-c4nnn(C)n4)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)nc2)[C@@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)nc2)[C@H]3C(C)C)cc1.
What is the InChIKey of (7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is VXLGFSZGKGDMHE-UREYEHMJSA-N. The full InChI is InChI=1S/C29H33N7O3S.C28H30N4O3S.2C27H29F3N4O3S.2C26H27F3N4O3S/c1-5-40(38,39)25-12-8-20(9-13-25)15-31-29(37)23-14-24-18-36(27(19(2)3)26(24)30-16-23)17-21-6-10-22(11-7-21)28-32-34-35(4)33-28;1-4-36(34,35)25-11-9-21(10-12-25)15-31-28(33)23-13-24-18-32(27(19(2)3)26(24)30-16-23)17-22-7-5-20(14-29)6-8-22;2*1-4-38(36,37)22-8-5-18(6-9-22)12-33-26(35)20-11-21-16-34(25(17(2)3)24(21)32-14-20)15-19-7-10-23(31-13-19)27(28,29)30;2*1-16(2)24-23-19(14-33(24)15-21-7-6-20(13-30-21)26(27,28)29)10-18(12-31-23)25(34)32-11-17-4-8-22(9-5-17)37(3,35)36/h6-14,16,19,27H,5,15,17-18H2,1-4H3,(H,31,37);5-13,16,19,27H,4,15,17-18H2,1-3H3,(H,31,33);2*5-11,13-14,17,25H,4,12,15-16H2,1-3H3,(H,33,35);2*4-10,12-13,16,24H,11,14-15H2,1-3H3,(H,32,34)/t2*27-;2*25-;2*24-/m001010/s1.
What are the key properties of (7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 3220.74 g/mol, XLogP of 27.05, 47 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 161426661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161426661 — identifiers, structure, computed properties (public domain)
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