(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-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-[(1S,2S)-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

C152H189F15N16O20S5 — CID 159147309

IUPAC(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-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-[(1S,2S)-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
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(CC2CCC(C(F)(F)F)CC2)[C@@H]3Cc2ccccc2)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3Cc2ccccc2)cc1.CCS(=O)(=O)c1ccc([C@H](NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)[C@H](C)O)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/2C33H38F3N3O4S.C30H40F3N3O4S.C28H37F3N4O4S.C28H36F3N3O4S/c2*1-2-44(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;1-5-41(39,40)25-12-8-21(9-13-25)26(19(4)37)35-29(38)22-14-23-17-36(28(18(2)3)27(23)34-15-22)16-20-6-10-24(11-7-20)30(31,32)33;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/h2*3-7,10-11,14-15,17-18,23,27,29-30,40H,2,8-9,12-13,16,19-21H2,1H3,(H,38,41);8-9,12-15,18-20,24,26,28,37H,5-7,10-11,16-17H2,1-4H3,(H,35,38);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)/t23?,27?,29-,30+;23?,27?,29-,30-;19-,20?,24?,26+,28-;18?,21?,24-,26+;18?,22?,24-,25+/m00010/s1
InChIKeyKIVPKJKALQOSRS-ZGIKSLRFSA-N
MW3005.58 g/mol
LogP26.81
Rot. Bonds47

About (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-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-[(1S,2S)-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)-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-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-[(1S,2S)-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 (PubChem CID 159147309) has the molecular formula C152H189F15N16O20S5 and a molecular weight of 3005.58 g/mol. Its IUPAC name is (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-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-[(1S,2S)-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.

Molecular Properties

Compound Name(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-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-[(1S,2S)-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
PubChem CID159147309
Molecular FormulaC152H189F15N16O20S5
Molecular Weight3005.58 g/mol
Exact Mass3003.26
IUPAC Name(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-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-[(1S,2S)-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
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(CC2CCC(C(F)(F)F)CC2)[C@@H]3Cc2ccccc2)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3Cc2ccccc2)cc1.CCS(=O)(=O)c1ccc([C@H](NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)[C@H](C)O)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/2C33H38F3N3O4S.C30H40F3N3O4S.C28H37F3N4O4S.C28H36F3N3O4S/c2*1-2-44(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;1-5-41(39,40)25-12-8-21(9-13-25)26(19(4)37)35-29(38)22-14-23-17-36(28(18(2)3)27(23)34-15-22)16-20-6-10-24(11-7-20)30(31,32)33;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/h2*3-7,10-11,14-15,17-18,23,27,29-30,40H,2,8-9,12-13,16,19-21H2,1H3,(H,38,41);8-9,12-15,18-20,24,26,28,37H,5-7,10-11,16-17H2,1-4H3,(H,35,38);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)/t23?,27?,29-,30+;23?,27?,29-,30-;19-,20?,24?,26+,28-;18?,21?,24-,26+;18?,22?,24-,25+/m00010/s1
InChIKeyKIVPKJKALQOSRS-ZGIKSLRFSA-N
XLogP26.81
TPSA510.89 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds47
Heavy Atoms208
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003005.58
LogP ≤ 526.81
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Analyze (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-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-[(1S,2S)-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 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
(7S)-N-[1-(4-bromophenyl)-3-oxobutyl]-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-[(5-ethylsulfonyl-3-methyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-6-methyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[1-(5-ethylsulfonyl-2-pyridinyl)cyclopropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(2-oxopropyl)cyclohexyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 157086489
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
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
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-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[[4-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 157522075

Frequently Asked Questions

What is the IUPAC name of (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-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-[(1S,2S)-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?
The IUPAC name of (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-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-[(1S,2S)-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 (CID 159147309) is (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-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-[(1S,2S)-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.
What is the SMILES notation for (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-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-[(1S,2S)-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?
The canonical SMILES for (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-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-[(1S,2S)-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 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(CC2CCC(C(F)(F)F)CC2)[C@@H]3Cc2ccccc2)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3Cc2ccccc2)cc1.CCS(=O)(=O)c1ccc([C@H](NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)[C@H](C)O)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-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-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-[(1S,2S)-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?
The InChIKey is KIVPKJKALQOSRS-ZGIKSLRFSA-N. The full InChI is InChI=1S/2C33H38F3N3O4S.C30H40F3N3O4S.C28H37F3N4O4S.C28H36F3N3O4S/c2*1-2-44(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;1-5-41(39,40)25-12-8-21(9-13-25)26(19(4)37)35-29(38)22-14-23-17-36(28(18(2)3)27(23)34-15-22)16-20-6-10-24(11-7-20)30(31,32)33;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/h2*3-7,10-11,14-15,17-18,23,27,29-30,40H,2,8-9,12-13,16,19-21H2,1H3,(H,38,41);8-9,12-15,18-20,24,26,28,37H,5-7,10-11,16-17H2,1-4H3,(H,35,38);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)/t23?,27?,29-,30+;23?,27?,29-,30-;19-,20?,24?,26+,28-;18?,21?,24-,26+;18?,22?,24-,25+/m00010/s1.
What are the key properties of (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-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-[(1S,2S)-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)-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-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-[(1S,2S)-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 has a molecular weight of 3005.58 g/mol, XLogP of 26.81, 47 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (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-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-[(1S,2S)-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 is sourced from PubChem (CID 159147309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).