(7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate

C160H171ClF19N19O10 — CID 159414694

IUPAC(7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate
SMILESCC(C)NC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C.CC(C)[C@H]1c2ncc(C(=O)NCCC3C(=O)Nc4ccc(Cl)cc43)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)N[C@@H]3c4ccccc4C[C@@H]3C)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(F)CNC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C.COC(=O)C(Cc1ccc(C)cc1)NC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C.Cc1ccc(C(CO)NC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C30H32F3N3O3.C29H28ClF3N4O2.C29H30F3N3O.C28H30F3N3O2.C22H25F4N3O.C22H26F3N3O/c1-18(2)27-26-23(17-36(27)16-21-9-11-24(12-10-21)30(31,32)33)14-22(15-34-26)28(37)35-25(29(38)39-4)13-20-7-5-19(3)6-8-20;1-16(2)26-25-19(15-37(26)14-17-3-5-20(6-4-17)29(31,32)33)11-18(13-35-25)27(38)34-10-9-22-23-12-21(30)7-8-24(23)36-28(22)39;1-17(2)27-26-22(16-35(27)15-19-8-10-23(11-9-19)29(30,31)32)13-21(14-33-26)28(36)34-25-18(3)12-20-6-4-5-7-24(20)25;1-17(2)26-25-22(15-34(26)14-19-6-10-23(11-7-19)28(29,30)31)12-21(13-32-25)27(36)33-24(16-35)20-8-4-18(3)5-9-20;1-13(2)20-19-17(8-16(10-27-19)21(30)28-9-14(3)23)12-29(20)11-15-4-6-18(7-5-15)22(24,25)26;1-13(2)20-19-17(9-16(10-26-19)21(29)27-14(3)4)12-28(20)11-15-5-7-18(8-6-15)22(23,24)25/h5-12,14-15,18,25,27H,13,16-17H2,1-4H3,(H,35,37);3-8,11-13,16,22,26H,9-10,14-15H2,1-2H3,(H,34,38)(H,36,39);4-11,13-14,17-18,25,27H,12,15-16H2,1-3H3,(H,34,36);4-13,17,24,26,35H,14-16H2,1-3H3,(H,33,36);4-8,10,13-14,20H,9,11-12H2,1-3H3,(H,28,30);5-10,13-14,20H,11-12H2,1-4H3,(H,27,29)/t25?,27-;22?,26-;18-,25-,27-;24?,26-;14?,20-;20-/m000000/s1
InChIKeyLPACAVLYIHYPIJ-HSDVYDFISA-N
MW2916.67 g/mol
LogP33.87
Rot. Bonds38

About (7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate

(7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate (PubChem CID 159414694) has the molecular formula C160H171ClF19N19O10 and a molecular weight of 2916.67 g/mol. Its IUPAC name is (7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Name(7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate
PubChem CID159414694
Molecular FormulaC160H171ClF19N19O10
Molecular Weight2916.67 g/mol
Exact Mass2914.28
IUPAC Name(7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate
SMILESCC(C)NC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C.CC(C)[C@H]1c2ncc(C(=O)NCCC3C(=O)Nc4ccc(Cl)cc43)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)N[C@@H]3c4ccccc4C[C@@H]3C)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(F)CNC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C.COC(=O)C(Cc1ccc(C)cc1)NC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C.Cc1ccc(C(CO)NC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C30H32F3N3O3.C29H28ClF3N4O2.C29H30F3N3O.C28H30F3N3O2.C22H25F4N3O.C22H26F3N3O/c1-18(2)27-26-23(17-36(27)16-21-9-11-24(12-10-21)30(31,32)33)14-22(15-34-26)28(37)35-25(29(38)39-4)13-20-7-5-19(3)6-8-20;1-16(2)26-25-19(15-37(26)14-17-3-5-20(6-4-17)29(31,32)33)11-18(13-35-25)27(38)34-10-9-22-23-12-21(30)7-8-24(23)36-28(22)39;1-17(2)27-26-22(16-35(27)15-19-8-10-23(11-9-19)29(30,31)32)13-21(14-33-26)28(36)34-25-18(3)12-20-6-4-5-7-24(20)25;1-17(2)26-25-22(15-34(26)14-19-6-10-23(11-7-19)28(29,30)31)12-21(13-32-25)27(36)33-24(16-35)20-8-4-18(3)5-9-20;1-13(2)20-19-17(8-16(10-27-19)21(30)28-9-14(3)23)12-29(20)11-15-4-6-18(7-5-15)22(24,25)26;1-13(2)20-19-17(9-16(10-26-19)21(29)27-14(3)4)12-28(20)11-15-5-7-18(8-6-15)22(23,24)25/h5-12,14-15,18,25,27H,13,16-17H2,1-4H3,(H,35,37);3-8,11-13,16,22,26H,9-10,14-15H2,1-2H3,(H,34,38)(H,36,39);4-11,13-14,17-18,25,27H,12,15-16H2,1-3H3,(H,34,36);4-13,17,24,26,35H,14-16H2,1-3H3,(H,33,36);4-8,10,13-14,20H,9,11-12H2,1-3H3,(H,28,30);5-10,13-14,20H,11-12H2,1-4H3,(H,27,29)/t25?,27-;22?,26-;18-,25-,27-;24?,26-;14?,20-;20-/m000000/s1
InChIKeyLPACAVLYIHYPIJ-HSDVYDFISA-N
XLogP33.87
TPSA347.01 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds38
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002916.67
LogP ≤ 533.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze (7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate with MolForge

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Related Compounds

CID 158619755
CID 158619755
(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate
CID 158853532
(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate
CID 161852915
3-[[5-chloro-1-[(3S)-oxolan-3-yl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid;3-[[1-[5-(dimethylamino)pentyl]-5-fluoroindazol-3-yl]methyl]pyridazine-4-carboxylic acid;3-[[5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-[(3R)-pyrrolidin-3-yl]indazol-3-yl]methyl]pyridine-4-carboxylic acid
CID 158913771

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate?
The IUPAC name of (7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate (CID 159414694) is (7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate.
What is the SMILES notation for (7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate?
The canonical SMILES for (7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate is CC(C)NC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C.CC(C)[C@H]1c2ncc(C(=O)NCCC3C(=O)Nc4ccc(Cl)cc43)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)N[C@@H]3c4ccccc4C[C@@H]3C)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(F)CNC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C.COC(=O)C(Cc1ccc(C)cc1)NC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C.Cc1ccc(C(CO)NC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.
What is the InChIKey of (7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate?
The InChIKey is LPACAVLYIHYPIJ-HSDVYDFISA-N. The full InChI is InChI=1S/C30H32F3N3O3.C29H28ClF3N4O2.C29H30F3N3O.C28H30F3N3O2.C22H25F4N3O.C22H26F3N3O/c1-18(2)27-26-23(17-36(27)16-21-9-11-24(12-10-21)30(31,32)33)14-22(15-34-26)28(37)35-25(29(38)39-4)13-20-7-5-19(3)6-8-20;1-16(2)26-25-19(15-37(26)14-17-3-5-20(6-4-17)29(31,32)33)11-18(13-35-25)27(38)34-10-9-22-23-12-21(30)7-8-24(23)36-28(22)39;1-17(2)27-26-22(16-35(27)15-19-8-10-23(11-9-19)29(30,31)32)13-21(14-33-26)28(36)34-25-18(3)12-20-6-4-5-7-24(20)25;1-17(2)26-25-22(15-34(26)14-19-6-10-23(11-7-19)28(29,30)31)12-21(13-32-25)27(36)33-24(16-35)20-8-4-18(3)5-9-20;1-13(2)20-19-17(8-16(10-27-19)21(30)28-9-14(3)23)12-29(20)11-15-4-6-18(7-5-15)22(24,25)26;1-13(2)20-19-17(9-16(10-26-19)21(29)27-14(3)4)12-28(20)11-15-5-7-18(8-6-15)22(23,24)25/h5-12,14-15,18,25,27H,13,16-17H2,1-4H3,(H,35,37);3-8,11-13,16,22,26H,9-10,14-15H2,1-2H3,(H,34,38)(H,36,39);4-11,13-14,17-18,25,27H,12,15-16H2,1-3H3,(H,34,36);4-13,17,24,26,35H,14-16H2,1-3H3,(H,33,36);4-8,10,13-14,20H,9,11-12H2,1-3H3,(H,28,30);5-10,13-14,20H,11-12H2,1-4H3,(H,27,29)/t25?,27-;22?,26-;18-,25-,27-;24?,26-;14?,20-;20-/m000000/s1.
What are the key properties of (7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate?
(7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate has a molecular weight of 2916.67 g/mol, XLogP of 33.87, 38 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[2-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N,7-di(propan-2-yl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-fluoropropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-hydroxy-1-(4-methylphenyl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 3-(4-methylphenyl)-2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 159414694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).