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

C165H205F12N21O25S6 — CID 158190896

IUPAC(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(oxan-4-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
SMILESCCS(=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(C)[C@@H]3Cc2ccccc2)cc1.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]3C2CCOCC2)cc1.CC[C@@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)cc2CN1CC1CCC(C(F)(F)F)CC1.CC[C@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)cc2CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C31H40F3N3O5S.C28H37F3N4O4S.2C27H35F3N4O4S.2C26H29N3O4S/c1-2-43(40,41)26-9-5-21(6-10-26)27(19-38)36-30(39)23-15-24-18-37(17-20-3-7-25(8-4-20)31(32,33)34)29(28(24)35-16-23)22-11-13-42-14-12-22;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;2*1-3-24-25-19(15-34(24)14-17-5-7-20(8-6-17)27(28,29)30)11-18(12-32-25)26(36)33-23(16-35)22-10-9-21(13-31-22)39(37,38)4-2;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/h5-6,9-10,15-16,20,22,25,27,29,38H,2-4,7-8,11-14,17-19H2,1H3,(H,36,39);9-13,17-18,21,24,26,36H,4-8,14-16H2,1-3H3,(H,34,37);2*9-13,17,20,23-24,35H,3-8,14-16H2,1-2H3,(H,33,36);2*4-12,14-15,23-24,30H,3,13,16-17H2,1-2H3,(H,28,31)/t20?,25?,27-,29-;18?,21?,24-,26+;17?,20?,23-,24+;17?,20?,23-,24-;23-,24+;23-,24-/m010000/s1
InChIKeyFZSVJOLOXLUJJG-SAIMEYGOSA-N
MW3302.95 g/mol
LogP24.48
Rot. Bonds52

About (7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(oxan-4-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)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(oxan-4-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 (PubChem CID 158190896) has the molecular formula C165H205F12N21O25S6 and a molecular weight of 3302.95 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;(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(oxan-4-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.

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;(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(oxan-4-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
PubChem CID158190896
Molecular FormulaC165H205F12N21O25S6
Molecular Weight3302.95 g/mol
Exact Mass3300.35
IUPAC Name(7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(oxan-4-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
SMILESCCS(=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(C)[C@@H]3Cc2ccccc2)cc1.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]3C2CCOCC2)cc1.CC[C@@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)cc2CN1CC1CCC(C(F)(F)F)CC1.CC[C@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)cc2CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C31H40F3N3O5S.C28H37F3N4O4S.2C27H35F3N4O4S.2C26H29N3O4S/c1-2-43(40,41)26-9-5-21(6-10-26)27(19-38)36-30(39)23-15-24-18-37(17-20-3-7-25(8-4-20)31(32,33)34)29(28(24)35-16-23)22-11-13-42-14-12-22;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;2*1-3-24-25-19(15-34(24)14-17-5-7-20(8-6-17)27(28,29)30)11-18(12-32-25)26(36)33-23(16-35)22-10-9-21(13-31-22)39(37,38)4-2;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/h5-6,9-10,15-16,20,22,25,27,29,38H,2-4,7-8,11-14,17-19H2,1H3,(H,36,39);9-13,17-18,21,24,26,36H,4-8,14-16H2,1-3H3,(H,34,37);2*9-13,17,20,23-24,35H,3-8,14-16H2,1-2H3,(H,33,36);2*4-12,14-15,23-24,30H,3,13,16-17H2,1-2H3,(H,28,31)/t20?,25?,27-,29-;18?,21?,24-,26+;17?,20?,23-,24+;17?,20?,23-,24-;23-,24+;23-,24-/m010000/s1
InChIKeyFZSVJOLOXLUJJG-SAIMEYGOSA-N
XLogP24.48
TPSA645.50 Ų
H-Bond Donors12
H-Bond Acceptors40
Rotatable Bonds52
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003302.95
LogP ≤ 524.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1040

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

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Related Compounds

(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
(7S)-N-[(1R)-1-[4-[2-[4-[[(7S)-3-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-7-yl]methyl]phenyl]ethylsulfonyl]phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 145064792
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
CID 157250052
CID 157250052
3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide;3-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide;3-cyclopropyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide;methane
CID 157291240
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
bis((7S)-N-[(1-ethylsulfonylpiperidin-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-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;methyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 157663042
bis(1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide);bis(1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide);bis(1-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]indole-5-carboxamide)
CID 157771897

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;(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(oxan-4-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?
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;(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(oxan-4-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 (CID 158190896) is (7S)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(oxan-4-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.
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;(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(oxan-4-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?
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;(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(oxan-4-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 is 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(C)[C@@H]3Cc2ccccc2)cc1.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]3C2CCOCC2)cc1.CC[C@@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)cc2CN1CC1CCC(C(F)(F)F)CC1.CC[C@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)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;(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(oxan-4-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?
The InChIKey is FZSVJOLOXLUJJG-SAIMEYGOSA-N. The full InChI is InChI=1S/C31H40F3N3O5S.C28H37F3N4O4S.2C27H35F3N4O4S.2C26H29N3O4S/c1-2-43(40,41)26-9-5-21(6-10-26)27(19-38)36-30(39)23-15-24-18-37(17-20-3-7-25(8-4-20)31(32,33)34)29(28(24)35-16-23)22-11-13-42-14-12-22;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;2*1-3-24-25-19(15-34(24)14-17-5-7-20(8-6-17)27(28,29)30)11-18(12-32-25)26(36)33-23(16-35)22-10-9-21(13-31-22)39(37,38)4-2;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/h5-6,9-10,15-16,20,22,25,27,29,38H,2-4,7-8,11-14,17-19H2,1H3,(H,36,39);9-13,17-18,21,24,26,36H,4-8,14-16H2,1-3H3,(H,34,37);2*9-13,17,20,23-24,35H,3-8,14-16H2,1-2H3,(H,33,36);2*4-12,14-15,23-24,30H,3,13,16-17H2,1-2H3,(H,28,31)/t20?,25?,27-,29-;18?,21?,24-,26+;17?,20?,23-,24+;17?,20?,23-,24-;23-,24+;23-,24-/m010000/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;(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(oxan-4-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)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(oxan-4-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 has a molecular weight of 3302.95 g/mol, XLogP of 24.48, 52 rotatable bonds, 12 hydrogen bond donors, and 40 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;(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(oxan-4-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 is sourced from PubChem (CID 158190896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).