(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C166H213F18N19O28S6 — CID 157250052

IUPAC(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESC=S(C)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3CC)nc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@@H]3CO)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3COC)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C[C@@H]2CC[C@@H](C(F)(F)F)CO2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C[C@@H]2CC[C@H](C(F)(F)F)CO2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C[C@H]2CC[C@H](C(F)(F)F)CO2)[C@H]3C(C)C)cc1
InChIInChI=1S/4C28H36F3N3O5S.C27H35F3N4O3S.C27H34F3N3O5S/c3*1-4-40(37,38)23-9-5-18(6-10-23)24(15-35)33-27(36)19-11-20-13-34(26(17(2)3)25(20)32-12-19)14-22-8-7-21(16-39-22)28(29,30)31;1-3-40(37,38)23-10-6-19(7-11-23)24(16-35)33-27(36)20-12-21-15-34(25(17-39-2)26(21)32-13-20)14-18-4-8-22(9-5-18)28(29,30)31;1-4-24-25-19(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)38(2,3)37;1-2-39(37,38)22-9-5-18(6-10-22)23(15-34)32-26(36)19-11-20-14-33(24(16-35)25(20)31-12-19)13-17-3-7-21(8-4-17)27(28,29)30/h3*5-6,9-12,17,21-22,24,26,35H,4,7-8,13-16H2,1-3H3,(H,33,36);6-7,10-13,18,22,24-25,35H,3-5,8-9,14-17H2,1-2H3,(H,33,36);9-13,17,20,23-24,35H,2,4-8,14-16H2,1,3H3,(H,33,36);5-6,9-12,17,21,23-24,34-35H,2-4,7-8,13-16H2,1H3,(H,32,36)/t21-,22+,24+,26+;21-,22+,24-,26-;21-,22-,24-,26-;18?,22?,24-,25-;17?,20?,23-,24-,38?;17?,21?,23-,24+/m100000/s1
InChIKeyAWFRJDUXIFYIJE-ROYKMCMPSA-N
MW3457.00 g/mol
LogP24.67
Rot. Bonds54

About (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 157250052) has the molecular formula C166H213F18N19O28S6 and a molecular weight of 3457.00 g/mol. Its IUPAC name is (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID157250052
Molecular FormulaC166H213F18N19O28S6
Molecular Weight3457.00 g/mol
Exact Mass3454.39
IUPAC Name(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESC=S(C)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3CC)nc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@@H]3CO)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3COC)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C[C@@H]2CC[C@@H](C(F)(F)F)CO2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C[C@@H]2CC[C@H](C(F)(F)F)CO2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C[C@H]2CC[C@H](C(F)(F)F)CO2)[C@H]3C(C)C)cc1
InChIInChI=1S/4C28H36F3N3O5S.C27H35F3N4O3S.C27H34F3N3O5S/c3*1-4-40(37,38)23-9-5-18(6-10-23)24(15-35)33-27(36)19-11-20-13-34(26(17(2)3)25(20)32-12-19)14-22-8-7-21(16-39-22)28(29,30)31;1-3-40(37,38)23-10-6-19(7-11-23)24(16-35)33-27(36)20-12-21-15-34(25(17-39-2)26(21)32-13-20)14-18-4-8-22(9-5-18)28(29,30)31;1-4-24-25-19(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)38(2,3)37;1-2-39(37,38)22-9-5-18(6-10-22)23(15-34)32-26(36)19-11-20-14-33(24(16-35)25(20)31-12-19)13-17-3-7-21(8-4-17)27(28,29)30/h3*5-6,9-12,17,21-22,24,26,35H,4,7-8,13-16H2,1-3H3,(H,33,36);6-7,10-13,18,22,24-25,35H,3-5,8-9,14-17H2,1-2H3,(H,33,36);9-13,17,20,23-24,35H,2,4-8,14-16H2,1,3H3,(H,33,36);5-6,9-12,17,21,23-24,34-35H,2-4,7-8,13-16H2,1H3,(H,32,36)/t21-,22+,24+,26+;21-,22+,24-,26-;21-,22-,24-,26-;18?,22?,24-,25-;17?,20?,23-,24-,38?;17?,21?,23-,24+/m100000/s1
InChIKeyAWFRJDUXIFYIJE-ROYKMCMPSA-N
XLogP24.67
TPSA650.57 Ų
H-Bond Donors13
H-Bond Acceptors41
Rotatable Bonds54
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003457.00
LogP ≤ 524.67
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1041

Analyze (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 157250052) is (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is C=S(C)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3CC)nc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@@H]3CO)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3COC)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C[C@@H]2CC[C@@H](C(F)(F)F)CO2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C[C@@H]2CC[C@H](C(F)(F)F)CO2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C[C@H]2CC[C@H](C(F)(F)F)CO2)[C@H]3C(C)C)cc1.
What is the InChIKey of (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is AWFRJDUXIFYIJE-ROYKMCMPSA-N. The full InChI is InChI=1S/4C28H36F3N3O5S.C27H35F3N4O3S.C27H34F3N3O5S/c3*1-4-40(37,38)23-9-5-18(6-10-23)24(15-35)33-27(36)19-11-20-13-34(26(17(2)3)25(20)32-12-19)14-22-8-7-21(16-39-22)28(29,30)31;1-3-40(37,38)23-10-6-19(7-11-23)24(16-35)33-27(36)20-12-21-15-34(25(17-39-2)26(21)32-13-20)14-18-4-8-22(9-5-18)28(29,30)31;1-4-24-25-19(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)38(2,3)37;1-2-39(37,38)22-9-5-18(6-10-22)23(15-34)32-26(36)19-11-20-14-33(24(16-35)25(20)31-12-19)13-17-3-7-21(8-4-17)27(28,29)30/h3*5-6,9-12,17,21-22,24,26,35H,4,7-8,13-16H2,1-3H3,(H,33,36);6-7,10-13,18,22,24-25,35H,3-5,8-9,14-17H2,1-2H3,(H,33,36);9-13,17,20,23-24,35H,2,4-8,14-16H2,1,3H3,(H,33,36);5-6,9-12,17,21,23-24,34-35H,2-4,7-8,13-16H2,1H3,(H,32,36)/t21-,22+,24+,26+;21-,22+,24-,26-;21-,22-,24-,26-;18?,22?,24-,25-;17?,20?,23-,24-,38?;17?,21?,23-,24+/m100000/s1.
What are the key properties of (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 3457.00 g/mol, XLogP of 24.67, 54 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5S)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 157250052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).