(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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

C115H140F9N13O16S4 — CID 158359103

IUPAC(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C)[C@H]3Cc2ccccc2)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3Cc2ccccc2)cc1.CC[C@@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)cc2CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C33H38F3N3O4S.C28H37F3N4O4S.C28H36F3N3O4S.C26H29N3O4S/c1-2-44(42,43)28-14-10-24(11-15-28)29(21-40)38-32(41)25-17-26-20-39(19-23-8-12-27(13-9-23)33(34,35)36)30(31(26)37-18-25)16-22-6-4-3-5-7-22;1-4-40(38,39)22-9-10-23(32-13-22)24(16-36)34-27(37)19-11-20-15-35(26(17(2)3)25(20)33-12-19)14-18-5-7-21(8-6-18)28(29,30)31;1-3-25-26-21(16-34(25)15-18-5-9-22(10-6-18)28(29,30)31)13-20(14-32-26)27(36)33-24(17-35)19-7-11-23(12-8-19)39(37,38)4-2;1-3-34(32,33)22-11-9-19(10-12-22)23(17-30)28-26(31)20-14-21-16-29(2)24(25(21)27-15-20)13-18-7-5-4-6-8-18/h3-7,10-11,14-15,17-18,23,27,29-30,40H,2,8-9,12-13,16,19-21H2,1H3,(H,38,41);9-13,17-18,21,24,26,36H,4-8,14-16H2,1-3H3,(H,34,37);7-8,11-14,18,22,24-25,35H,3-6,9-10,15-17H2,1-2H3,(H,33,36);4-12,14-15,23-24,30H,3,13,16-17H2,1-2H3,(H,28,31)/t23?,27?,29-,30-;18?,21?,24-,26-;18?,22?,24-,25+;23-,24-/m0000/s1
InChIKeyGTGDCZWAEXNOCF-CQMXBECJSA-N
MW2259.71 g/mol
LogP18.46
Rot. Bonds36

About (7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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

(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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 (PubChem CID 158359103) has the molecular formula C115H140F9N13O16S4 and a molecular weight of 2259.71 g/mol. Its IUPAC name is (7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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.

Molecular Properties

Compound Name(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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
PubChem CID158359103
Molecular FormulaC115H140F9N13O16S4
Molecular Weight2259.71 g/mol
Exact Mass2257.93
IUPAC Name(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C)[C@H]3Cc2ccccc2)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3Cc2ccccc2)cc1.CC[C@@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)cc2CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C33H38F3N3O4S.C28H37F3N4O4S.C28H36F3N3O4S.C26H29N3O4S/c1-2-44(42,43)28-14-10-24(11-15-28)29(21-40)38-32(41)25-17-26-20-39(19-23-8-12-27(13-9-23)33(34,35)36)30(31(26)37-18-25)16-22-6-4-3-5-7-22;1-4-40(38,39)22-9-10-23(32-13-22)24(16-36)34-27(37)19-11-20-15-35(26(17(2)3)25(20)33-12-19)14-18-5-7-21(8-6-18)28(29,30)31;1-3-25-26-21(16-34(25)15-18-5-9-22(10-6-18)28(29,30)31)13-20(14-32-26)27(36)33-24(17-35)19-7-11-23(12-8-19)39(37,38)4-2;1-3-34(32,33)22-11-9-19(10-12-22)23(17-30)28-26(31)20-14-21-16-29(2)24(25(21)27-15-20)13-18-7-5-4-6-8-18/h3-7,10-11,14-15,17-18,23,27,29-30,40H,2,8-9,12-13,16,19-21H2,1H3,(H,38,41);9-13,17-18,21,24,26,36H,4-8,14-16H2,1-3H3,(H,34,37);7-8,11-14,18,22,24-25,35H,3-6,9-10,15-17H2,1-2H3,(H,33,36);4-12,14-15,23-24,30H,3,13,16-17H2,1-2H3,(H,28,31)/t23?,27?,29-,30-;18?,21?,24-,26-;18?,22?,24-,25+;23-,24-/m0000/s1
InChIKeyGTGDCZWAEXNOCF-CQMXBECJSA-N
XLogP18.46
TPSA411.29 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds36
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002259.71
LogP ≤ 518.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze (7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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 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)-7-ethyl-N-[(1R)-1-(5-ethylsulfonylpyridin-2-yl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 121290655
(7S)-N-[(1S)-1-(5-ethylsulfonylpyridin-2-yl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 121290574
(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 121290656
(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 121290660
(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(5-methylsulfonylpyridin-2-yl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 121290671
(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonylpyridin-2-yl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 126705164
(7S)-N-[(1R)-1-(5-ethylsulfonylpyridin-2-yl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 126705167
(7R)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 135301576
(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]pyridin-3-yl]sulfonylethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 139540322
(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[3-[2-[4-[(1R)-2-hydroxy-1-[[(7S)-7-propan-2-yl-6-[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]phosphanyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]ethyl]phenyl]sulfonylethyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 139540358
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 139540362
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
CID 139540371

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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?
The IUPAC name of (7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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 158359103) is (7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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.
What is the SMILES notation for (7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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?
The canonical SMILES for (7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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 is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C)[C@H]3Cc2ccccc2)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3Cc2ccccc2)cc1.CC[C@@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)cc2CN1CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of (7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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?
The InChIKey is GTGDCZWAEXNOCF-CQMXBECJSA-N. The full InChI is InChI=1S/C33H38F3N3O4S.C28H37F3N4O4S.C28H36F3N3O4S.C26H29N3O4S/c1-2-44(42,43)28-14-10-24(11-15-28)29(21-40)38-32(41)25-17-26-20-39(19-23-8-12-27(13-9-23)33(34,35)36)30(31(26)37-18-25)16-22-6-4-3-5-7-22;1-4-40(38,39)22-9-10-23(32-13-22)24(16-36)34-27(37)19-11-20-15-35(26(17(2)3)25(20)33-12-19)14-18-5-7-21(8-6-18)28(29,30)31;1-3-25-26-21(16-34(25)15-18-5-9-22(10-6-18)28(29,30)31)13-20(14-32-26)27(36)33-24(17-35)19-7-11-23(12-8-19)39(37,38)4-2;1-3-34(32,33)22-11-9-19(10-12-22)23(17-30)28-26(31)20-14-21-16-29(2)24(25(21)27-15-20)13-18-7-5-4-6-8-18/h3-7,10-11,14-15,17-18,23,27,29-30,40H,2,8-9,12-13,16,19-21H2,1H3,(H,38,41);9-13,17-18,21,24,26,36H,4-8,14-16H2,1-3H3,(H,34,37);7-8,11-14,18,22,24-25,35H,3-6,9-10,15-17H2,1-2H3,(H,33,36);4-12,14-15,23-24,30H,3,13,16-17H2,1-2H3,(H,28,31)/t23?,27?,29-,30-;18?,21?,24-,26-;18?,22?,24-,25+;23-,24-/m0000/s1.
What are the key properties of (7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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?
(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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 has a molecular weight of 2259.71 g/mol, XLogP of 18.46, 36 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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 is sourced from PubChem (CID 158359103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).