1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C170H189ClF11N17O20S6 — CID 158647757

IUPAC1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cnc3c(c2)CN(Cc2ccc(Cl)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc4c(c2)OC(F)(F)O4)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)nc1
InChIInChI=1S/C29H37F3N2O3S.C29H31F3N2O3S.C29H31N3O3S.C28H31ClN2O3S.C28H31F3N4O3S.C27H28F2N4O5S/c2*1-4-38(36,37)26-11-7-20(8-12-26)14-25(35)15-22-13-23-18-34(28(19(2)3)27(23)33-16-22)17-21-5-9-24(10-6-21)29(30,31)32;1-4-36(34,35)27-11-9-21(10-12-27)14-26(33)15-24-13-25-19-32(29(20(2)3)28(25)31-17-24)18-23-7-5-22(16-30)6-8-23;1-4-35(33,34)26-11-7-20(8-12-26)14-25(32)15-22-13-23-18-31(17-21-5-9-24(29)10-6-21)28(19(2)3)27(23)30-16-22;1-5-39(37,38)23-10-11-24(32-14-23)18(4)34-27(36)20-12-21-16-35(26(17(2)3)25(21)33-13-20)15-19-6-8-22(9-7-19)28(29,30)31;1-4-39(35,36)21-7-6-20(30-13-21)12-32-26(34)18-10-19-15-33(25(16(2)3)24(19)31-11-18)14-17-5-8-22-23(9-17)38-27(28,29)37-22/h7-8,11-13,16,19,21,24,28H,4-6,9-10,14-15,17-18H2,1-3H3;5-13,16,19,28H,4,14-15,17-18H2,1-3H3;5-13,17,20,29H,4,14-15,18-19H2,1-3H3;5-13,16,19,28H,4,14-15,17-18H2,1-3H3;6-14,17-18,26H,5,15-16H2,1-4H3,(H,34,36);5-11,13,16,25H,4,12,14-15H2,1-3H3,(H,32,34)/t21?,24?,28-;28-;29-;28-;18-,26+;25-/m000010/s1
InChIKeyIBEGTYIKOZUKAI-BAJAYJSESA-N
MW3227.31 g/mol
LogP32.21
Rot. Bonds52

About 1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 158647757) has the molecular formula C170H189ClF11N17O20S6 and a molecular weight of 3227.31 g/mol. Its IUPAC name is 1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID158647757
Molecular FormulaC170H189ClF11N17O20S6
Molecular Weight3227.31 g/mol
Exact Mass3224.21
IUPAC Name1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cnc3c(c2)CN(Cc2ccc(Cl)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc4c(c2)OC(F)(F)O4)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)nc1
InChIInChI=1S/C29H37F3N2O3S.C29H31F3N2O3S.C29H31N3O3S.C28H31ClN2O3S.C28H31F3N4O3S.C27H28F2N4O5S/c2*1-4-38(36,37)26-11-7-20(8-12-26)14-25(35)15-22-13-23-18-34(28(19(2)3)27(23)33-16-22)17-21-5-9-24(10-6-21)29(30,31)32;1-4-36(34,35)27-11-9-21(10-12-27)14-26(33)15-24-13-25-19-32(29(20(2)3)28(25)31-17-24)18-23-7-5-22(16-30)6-8-23;1-4-35(33,34)26-11-7-20(8-12-26)14-25(32)15-22-13-23-18-31(17-21-5-9-24(29)10-6-21)28(19(2)3)27(23)30-16-22;1-5-39(37,38)23-10-11-24(32-14-23)18(4)34-27(36)20-12-21-16-35(26(17(2)3)25(21)33-13-20)15-19-6-8-22(9-7-19)28(29,30)31;1-4-39(35,36)21-7-6-20(30-13-21)12-32-26(34)18-10-19-15-33(25(16(2)3)24(19)31-11-18)14-17-5-8-22-23(9-17)38-27(28,29)37-22/h7-8,11-13,16,19,21,24,28H,4-6,9-10,14-15,17-18H2,1-3H3;5-13,16,19,28H,4,14-15,17-18H2,1-3H3;5-13,17,20,29H,4,14-15,18-19H2,1-3H3;5-13,16,19,28H,4,14-15,17-18H2,1-3H3;6-14,17-18,26H,5,15-16H2,1-4H3,(H,34,36);5-11,13,16,25H,4,12,14-15H2,1-3H3,(H,32,34)/t21?,24?,28-;28-;29-;28-;18-,26+;25-/m000010/s1
InChIKeyIBEGTYIKOZUKAI-BAJAYJSESA-N
XLogP32.21
TPSA496.13 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds52
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003227.31
LogP ≤ 532.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Analyze 1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Related Compounds

(7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-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)-6-[[4-(difluoromethoxy)phenyl]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-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 158071496
CID 158361777
CID 158361777
(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 159068574
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide;1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide;1-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 159868877
CID 160286695
CID 160286695
2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[4-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide
CID 161123036
(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethynylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(1-methylidene-1-oxothian-4-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylidene-1-oxothian-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 161880738
(7S)-N-[(4-acetylphenyl)methyl]-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-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)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-6-[(4-methylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoate
CID 161013663

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of 1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 158647757) is 1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CC(=O)Cc2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cnc3c(c2)CN(Cc2ccc(Cl)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc4c(c2)OC(F)(F)O4)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)nc1.
What is the InChIKey of 1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is IBEGTYIKOZUKAI-BAJAYJSESA-N. The full InChI is InChI=1S/C29H37F3N2O3S.C29H31F3N2O3S.C29H31N3O3S.C28H31ClN2O3S.C28H31F3N4O3S.C27H28F2N4O5S/c2*1-4-38(36,37)26-11-7-20(8-12-26)14-25(35)15-22-13-23-18-34(28(19(2)3)27(23)33-16-22)17-21-5-9-24(10-6-21)29(30,31)32;1-4-36(34,35)27-11-9-21(10-12-27)14-26(33)15-24-13-25-19-32(29(20(2)3)28(25)31-17-24)18-23-7-5-22(16-30)6-8-23;1-4-35(33,34)26-11-7-20(8-12-26)14-25(32)15-22-13-23-18-31(17-21-5-9-24(29)10-6-21)28(19(2)3)27(23)30-16-22;1-5-39(37,38)23-10-11-24(32-14-23)18(4)34-27(36)20-12-21-16-35(26(17(2)3)25(21)33-13-20)15-19-6-8-22(9-7-19)28(29,30)31;1-4-39(35,36)21-7-6-20(30-13-21)12-32-26(34)18-10-19-15-33(25(16(2)3)24(19)31-11-18)14-17-5-8-22-23(9-17)38-27(28,29)37-22/h7-8,11-13,16,19,21,24,28H,4-6,9-10,14-15,17-18H2,1-3H3;5-13,16,19,28H,4,14-15,17-18H2,1-3H3;5-13,17,20,29H,4,14-15,18-19H2,1-3H3;5-13,16,19,28H,4,14-15,17-18H2,1-3H3;6-14,17-18,26H,5,15-16H2,1-4H3,(H,34,36);5-11,13,16,25H,4,12,14-15H2,1-3H3,(H,32,34)/t21?,24?,28-;28-;29-;28-;18-,26+;25-/m000010/s1.
What are the key properties of 1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 3227.31 g/mol, XLogP of 32.21, 52 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-6-[(4-chlorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-3-(4-ethylsulfonylphenyl)propan-2-one;(7S)-6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;4-[[(7S)-3-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]benzonitrile;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]propan-2-one;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 158647757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).