(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

C139H153ClF2N16O15S3 — CID 161013663

IUPAC(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
SMILESCC(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C)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(Cl)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(OC(F)F)cc2)[C@H]3C(C)C)cc1.COC(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C28H31F2N3O4S.C28H30N4O3S.C28H31N3O3.C28H31N3O2.C27H30ClN3O3S/c1-4-38(35,36)24-11-7-19(8-12-24)14-32-27(34)21-13-22-17-33(26(18(2)3)25(22)31-15-21)16-20-5-9-23(10-6-20)37-28(29)30;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;1-18(2)26-25-24(17-31(26)16-21-7-5-19(3)6-8-21)13-23(15-29-25)27(32)30-14-20-9-11-22(12-10-20)28(33)34-4;1-18(2)27-26-25(17-31(27)16-22-7-5-19(3)6-8-22)13-24(15-29-26)28(33)30-14-21-9-11-23(12-10-21)20(4)32;1-4-35(33,34)24-11-7-19(8-12-24)14-30-27(32)21-13-22-17-31(16-20-5-9-23(28)10-6-20)26(18(2)3)25(22)29-15-21/h5-13,15,18,26,28H,4,14,16-17H2,1-3H3,(H,32,34);5-13,16,19,27H,4,15,17-18H2,1-3H3,(H,31,33);5-13,15,18,26H,14,16-17H2,1-4H3,(H,30,32);5-13,15,18,27H,14,16-17H2,1-4H3,(H,30,33);5-13,15,18,26H,4,14,16-17H2,1-3H3,(H,30,32)/t26-;27-;26-;27-;26-/m00000/s1
InChIKeyTXLDCSJFBZGARW-XQUPFGCKSA-N
MW2457.50 g/mol
LogP24.74
Rot. Bonds40

About (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

(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 (PubChem CID 161013663) has the molecular formula C139H153ClF2N16O15S3 and a molecular weight of 2457.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161013663
Molecular FormulaC139H153ClF2N16O15S3
Molecular Weight2457.50 g/mol
Exact Mass2455.05
IUPAC Name(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
SMILESCC(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C)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(Cl)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(OC(F)F)cc2)[C@H]3C(C)C)cc1.COC(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C28H31F2N3O4S.C28H30N4O3S.C28H31N3O3.C28H31N3O2.C27H30ClN3O3S/c1-4-38(35,36)24-11-7-19(8-12-24)14-32-27(34)21-13-22-17-33(26(18(2)3)25(22)31-15-21)16-20-5-9-23(10-6-20)37-28(29)30;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;1-18(2)26-25-24(17-31(26)16-21-7-5-19(3)6-8-21)13-23(15-29-25)27(32)30-14-20-9-11-22(12-10-20)28(33)34-4;1-18(2)27-26-25(17-31(27)16-22-7-5-19(3)6-8-22)13-24(15-29-26)28(33)30-14-21-9-11-23(12-10-21)20(4)32;1-4-35(33,34)24-11-7-19(8-12-24)14-30-27(32)21-13-22-17-31(16-20-5-9-23(28)10-6-20)26(18(2)3)25(22)29-15-21/h5-13,15,18,26,28H,4,14,16-17H2,1-3H3,(H,32,34);5-13,16,19,27H,4,15,17-18H2,1-3H3,(H,31,33);5-13,15,18,26H,14,16-17H2,1-4H3,(H,30,32);5-13,15,18,27H,14,16-17H2,1-4H3,(H,30,33);5-13,15,18,26H,4,14,16-17H2,1-3H3,(H,30,32)/t26-;27-;26-;27-;26-/m00000/s1
InChIKeyTXLDCSJFBZGARW-XQUPFGCKSA-N
XLogP24.74
TPSA404.96 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds40
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002457.50
LogP ≤ 524.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-chlorophenyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-methylsulfonylphenyl)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)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 157241546
6-[(4-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-hydroxy-5-oxo-7-propan-2-ylpyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-chlorophenyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-chlorophenyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-6-[(4-cyanophenyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 157275668
CID 157740896
CID 157740896
(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
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
(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
CID 160286695
CID 160286695

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C)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(Cl)cc2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(OC(F)F)cc2)[C@H]3C(C)C)cc1.COC(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C)cc2)[C@H]3C(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is TXLDCSJFBZGARW-XQUPFGCKSA-N. The full InChI is InChI=1S/C28H31F2N3O4S.C28H30N4O3S.C28H31N3O3.C28H31N3O2.C27H30ClN3O3S/c1-4-38(35,36)24-11-7-19(8-12-24)14-32-27(34)21-13-22-17-33(26(18(2)3)25(22)31-15-21)16-20-5-9-23(10-6-20)37-28(29)30;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;1-18(2)26-25-24(17-31(26)16-21-7-5-19(3)6-8-21)13-23(15-29-25)27(32)30-14-20-9-11-22(12-10-20)28(33)34-4;1-18(2)27-26-25(17-31(27)16-22-7-5-19(3)6-8-22)13-24(15-29-26)28(33)30-14-21-9-11-23(12-10-21)20(4)32;1-4-35(33,34)24-11-7-19(8-12-24)14-30-27(32)21-13-22-17-31(16-20-5-9-23(28)10-6-20)26(18(2)3)25(22)29-15-21/h5-13,15,18,26,28H,4,14,16-17H2,1-3H3,(H,32,34);5-13,16,19,27H,4,15,17-18H2,1-3H3,(H,31,33);5-13,15,18,26H,14,16-17H2,1-4H3,(H,30,32);5-13,15,18,27H,14,16-17H2,1-4H3,(H,30,33);5-13,15,18,26H,4,14,16-17H2,1-3H3,(H,30,32)/t26-;27-;26-;27-;26-/m00000/s1.
What are the key properties of (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?
(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 has a molecular weight of 2457.50 g/mol, XLogP of 24.74, 40 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161013663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).