tert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide

C137H162F6N20O20S5 — CID 161173757

IUPACtert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)C(=O)N(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(C(=O)OC(C)(C)C)[C@@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCN(CC(F)(F)F)CC2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3[C@@H]2CCOC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3[C@H]2CCOC2)cc1
InChIInChI=1S/2C29H30N4O4S.C28H37F3N4O3S.C27H33F3N4O4S.C24H32N4O5S/c2*1-2-38(35,36)26-9-7-21(8-10-26)15-32-29(34)24-13-25-18-33(17-22-5-3-20(14-30)4-6-22)28(27(25)31-16-24)23-11-12-37-19-23;1-4-39(37,38)24-7-5-20(6-8-24)14-33-27(36)22-13-23-17-35(26(19(2)3)25(23)32-15-22)16-21-9-11-34(12-10-21)18-28(29,30)31;1-4-39(37,38)21-10-9-20(31-14-21)13-33-25(35)18-11-22-23(32-12-18)24(16(2)3)34(26(22)36)15-17-5-7-19(8-6-17)27(28,29)30;1-7-34(31,32)19-9-8-18(25-13-19)12-27-22(29)16-10-17-14-28(23(30)33-24(4,5)6)21(15(2)3)20(17)26-11-16/h2*3-10,13,16,23,28H,2,11-12,15,17-19H2,1H3,(H,32,34);5-8,13,15,19,21,26H,4,9-12,14,16-18H2,1-3H3,(H,33,36);9-12,14,16-17,19,24H,4-8,13,15H2,1-3H3,(H,33,35);8-11,13,15,21H,7,12,14H2,1-6H3,(H,27,29)/t23-,28+;23-,28-;26-;17?,19?,24-;21-/m10001/s1
InChIKeyURNKGIHLORWTBH-SSILXOSESA-N
MW2683.25 g/mol
LogP20.50
Rot. Bonds39

About tert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide

tert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 161173757) has the molecular formula C137H162F6N20O20S5 and a molecular weight of 2683.25 g/mol. Its IUPAC name is tert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Nametert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID161173757
Molecular FormulaC137H162F6N20O20S5
Molecular Weight2683.25 g/mol
Exact Mass2681.08
IUPAC Nametert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)C(=O)N(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(C(=O)OC(C)(C)C)[C@@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCN(CC(F)(F)F)CC2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3[C@@H]2CCOC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3[C@H]2CCOC2)cc1
InChIInChI=1S/2C29H30N4O4S.C28H37F3N4O3S.C27H33F3N4O4S.C24H32N4O5S/c2*1-2-38(35,36)26-9-7-21(8-10-26)15-32-29(34)24-13-25-18-33(17-22-5-3-20(14-30)4-6-22)28(27(25)31-16-24)23-11-12-37-19-23;1-4-39(37,38)24-7-5-20(6-8-24)14-33-27(36)22-13-23-17-35(26(19(2)3)25(23)32-15-22)16-21-9-11-34(12-10-21)18-28(29,30)31;1-4-39(37,38)21-10-9-20(31-14-21)13-33-25(35)18-11-22-23(32-12-18)24(16(2)3)34(26(22)36)15-17-5-7-19(8-6-17)27(28,29)30;1-7-34(31,32)19-9-8-18(25-13-19)12-27-22(29)16-10-17-14-28(23(30)33-24(4,5)6)21(15(2)3)20(17)26-11-16/h2*3-10,13,16,23,28H,2,11-12,15,17-19H2,1H3,(H,32,34);5-8,13,15,19,21,26H,4,9-12,14,16-18H2,1-3H3,(H,33,36);9-12,14,16-17,19,24H,4-8,13,15H2,1-3H3,(H,33,35);8-11,13,15,21H,7,12,14H2,1-6H3,(H,27,29)/t23-,28+;23-,28-;26-;17?,19?,24-;21-/m10001/s1
InChIKeyURNKGIHLORWTBH-SSILXOSESA-N
XLogP20.50
TPSA535.28 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds39
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002683.25
LogP ≤ 520.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Analyze tert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Related Compounds

tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-[(4-methylcyclohexyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane;4-(trifluoromethyl)cyclohexane-1-carbaldehyde;hydrobromide
CID 157204569
(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
CID 157250052
CID 157250052
CID 157331692
CID 157331692
(7S)-6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-1-(4-ethylsulfonylphenyl)-2-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 157360549
(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde
CID 157585724
tert-butyl 3-[2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]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-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 157621333
(7S)-6-[(4-chlorophenyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 157687644
CID 157877051
CID 157877051
(7S)-N-[(4-acetylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-3-fluoro-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(1-hydroxyethenyl)oxan-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-hydroxyprop-2-enyl)cyclohexyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 157942692
CID 157952431
CID 157952431
tert-butyl 3-[2-[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]azetidine-1-carboxylate;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]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-(methyl-methylidene-oxo-lambda6-sulfanyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 157970506

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of tert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide (CID 161173757) is tert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for tert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for tert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)C(=O)N(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(C(=O)OC(C)(C)C)[C@@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCN(CC(F)(F)F)CC2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3[C@@H]2CCOC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C#N)cc2)[C@H]3[C@H]2CCOC2)cc1.
What is the InChIKey of tert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is URNKGIHLORWTBH-SSILXOSESA-N. The full InChI is InChI=1S/2C29H30N4O4S.C28H37F3N4O3S.C27H33F3N4O4S.C24H32N4O5S/c2*1-2-38(35,36)26-9-7-21(8-10-26)15-32-29(34)24-13-25-18-33(17-22-5-3-20(14-30)4-6-22)28(27(25)31-16-24)23-11-12-37-19-23;1-4-39(37,38)24-7-5-20(6-8-24)14-33-27(36)22-13-23-17-35(26(19(2)3)25(23)32-15-22)16-21-9-11-34(12-10-21)18-28(29,30)31;1-4-39(37,38)21-10-9-20(31-14-21)13-33-25(35)18-11-22-23(32-12-18)24(16(2)3)34(26(22)36)15-17-5-7-19(8-6-17)27(28,29)30;1-7-34(31,32)19-9-8-18(25-13-19)12-27-22(29)16-10-17-14-28(23(30)33-24(4,5)6)21(15(2)3)20(17)26-11-16/h2*3-10,13,16,23,28H,2,11-12,15,17-19H2,1H3,(H,32,34);5-8,13,15,19,21,26H,4,9-12,14,16-18H2,1-3H3,(H,33,36);9-12,14,16-17,19,24H,4-8,13,15H2,1-3H3,(H,33,35);8-11,13,15,21H,7,12,14H2,1-6H3,(H,27,29)/t23-,28+;23-,28-;26-;17?,19?,24-;21-/m10001/s1.
What are the key properties of tert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide?
tert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 2683.25 g/mol, XLogP of 20.50, 39 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-3-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3R)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-6-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-[(3S)-oxolan-3-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 161173757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).