(7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
C164H206F18N24O16S2 — CID 159412047
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CC(O)C(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCC(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCS(=O)(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCS(=O)(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.COC(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1
InChIInChI=1S/C28H35F3N4O3.C28H35F3N4O2.2C27H35F3N4O3S.C27H33F3N4O3.C27H33F3N4O2/c1-17(2)25-24-22(16-35(25)15-20-4-6-23(7-5-20)28(29,30)31)12-21(14-32-24)26(37)33-13-19-8-10-34(11-9-19)27(38)18(3)36;1-4-24(36)34-11-9-19(10-12-34)14-33-27(37)21-13-22-17-35(26(18(2)3)25(22)32-15-21)16-20-5-7-23(8-6-20)28(29,30)31;2*1-4-38(36,37)34-11-9-19(10-12-34)14-32-26(35)21-13-22-17-33(25(18(2)3)24(22)31-15-21)16-20-5-7-23(8-6-20)27(28,29)30;1-17(2)24-23-21(16-34(24)15-19-4-6-22(7-5-19)27(28,29)30)12-20(14-31-23)25(35)32-13-18-8-10-33(11-9-18)26(36)37-3;1-17(2)25-24-22(16-34(25)15-20-4-6-23(7-5-20)27(28,29)30)12-21(14-31-24)26(36)32-13-19-8-10-33(11-9-19)18(3)35/h4-7,12,14,17-19,25,36H,8-11,13,15-16H2,1-3H3,(H,33,37);5-8,13,15,18-19,26H,4,9-12,14,16-17H2,1-3H3,(H,33,37);2*5-8,13,15,18-19,25H,4,9-12,14,16-17H2,1-3H3,(H,32,35);4-7,12,14,17-18,24H,8-11,13,15-16H2,1-3H3,(H,32,35);4-7,12,14,17,19,25H,8-11,13,15-16H2,1-3H3,(H,32,36)/t18?,25-;26-;2*25-;24-;25-/m000000/s1
InChIKeyLORSNZOVOSJNHX-HHEKNAAESA-N
MW3175.70 g/mol
LogP28.39
Rot. Bonds42
About (7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
(7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 159412047) has the molecular formula C164H206F18N24O16S2 and a molecular weight of 3175.70 g/mol. Its IUPAC name is (7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | (7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 159412047 |
| Molecular Formula | C164H206F18N24O16S2 |
| Molecular Weight | 3175.70 g/mol |
| Exact Mass | 3173.52 |
| IUPAC Name | (7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide |
| SMILES | CC(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CC(O)C(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCC(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCS(=O)(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCS(=O)(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.COC(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1 |
| InChI | InChI=1S/C28H35F3N4O3.C28H35F3N4O2.2C27H35F3N4O3S.C27H33F3N4O3.C27H33F3N4O2/c1-17(2)25-24-22(16-35(25)15-20-4-6-23(7-5-20)28(29,30)31)12-21(14-32-24)26(37)33-13-19-8-10-34(11-9-19)27(38)18(3)36;1-4-24(36)34-11-9-19(10-12-34)14-33-27(37)21-13-22-17-35(26(18(2)3)25(22)32-15-21)16-20-5-7-23(8-6-20)28(29,30)31;2*1-4-38(36,37)34-11-9-19(10-12-34)14-32-26(35)21-13-22-17-33(25(18(2)3)24(22)31-15-21)16-20-5-7-23(8-6-20)27(28,29)30;1-17(2)24-23-21(16-34(24)15-19-4-6-22(7-5-19)27(28,29)30)12-20(14-31-23)25(35)32-13-18-8-10-33(11-9-18)26(36)37-3;1-17(2)25-24-22(16-34(25)15-20-4-6-23(7-5-20)27(28,29)30)12-21(14-31-24)26(36)32-13-19-8-10-33(11-9-19)18(3)35/h4-7,12,14,17-19,25,36H,8-11,13,15-16H2,1-3H3,(H,33,37);5-8,13,15,18-19,26H,4,9-12,14,16-17H2,1-3H3,(H,33,37);2*5-8,13,15,18-19,25H,4,9-12,14,16-17H2,1-3H3,(H,32,35);4-7,12,14,17-18,24H,8-11,13,15-16H2,1-3H3,(H,32,35);4-7,12,14,17,19,25H,8-11,13,15-16H2,1-3H3,(H,32,36)/t18?,25-;26-;2*25-;24-;25-/m000000/s1 |
| InChIKey | LORSNZOVOSJNHX-HHEKNAAESA-N |
| XLogP | 28.39 |
| TPSA | 456.84 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 224 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3175.70 |
| LogP ≤ 5 | 28.39 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 28 |
Frequently Asked Questions
What is the IUPAC name of (7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 159412047) is (7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)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 (7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CC(O)C(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCC(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCS(=O)(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCS(=O)(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.COC(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.
What is the InChIKey of (7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is LORSNZOVOSJNHX-HHEKNAAESA-N. The full InChI is InChI=1S/C28H35F3N4O3.C28H35F3N4O2.2C27H35F3N4O3S.C27H33F3N4O3.C27H33F3N4O2/c1-17(2)25-24-22(16-35(25)15-20-4-6-23(7-5-20)28(29,30)31)12-21(14-32-24)26(37)33-13-19-8-10-34(11-9-19)27(38)18(3)36;1-4-24(36)34-11-9-19(10-12-34)14-33-27(37)21-13-22-17-35(26(18(2)3)25(22)32-15-21)16-20-5-7-23(8-6-20)28(29,30)31;2*1-4-38(36,37)34-11-9-19(10-12-34)14-32-26(35)21-13-22-17-33(25(18(2)3)24(22)31-15-21)16-20-5-7-23(8-6-20)27(28,29)30;1-17(2)24-23-21(16-34(24)15-19-4-6-22(7-5-19)27(28,29)30)12-20(14-31-23)25(35)32-13-18-8-10-33(11-9-18)26(36)37-3;1-17(2)25-24-22(16-34(25)15-20-4-6-23(7-5-20)27(28,29)30)12-21(14-31-24)26(36)32-13-19-8-10-33(11-9-19)18(3)35/h4-7,12,14,17-19,25,36H,8-11,13,15-16H2,1-3H3,(H,33,37);5-8,13,15,18-19,26H,4,9-12,14,16-17H2,1-3H3,(H,33,37);2*5-8,13,15,18-19,25H,4,9-12,14,16-17H2,1-3H3,(H,32,35);4-7,12,14,17-18,24H,8-11,13,15-16H2,1-3H3,(H,32,35);4-7,12,14,17,19,25H,8-11,13,15-16H2,1-3H3,(H,32,36)/t18?,25-;26-;2*25-;24-;25-/m000000/s1.
What are the key properties of (7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 3175.70 g/mol, XLogP of 28.39, 42 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(1-acetylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;bis((7S)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-[(1-propanoylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 159412047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159412047 — identifiers, structure, computed properties (public domain)
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