98N

(S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isopropyl-6-(((1r,4S)-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide

Created: 2017-04-28
Last modified:  2017-06-21

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count1
Bond Count76
Aromatic Bond Count12
2D diagram of 98N
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Chemical Component Summary

Name(S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isopropyl-6-(((1r,4S)-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)(7~{S})-~{N}-[(5-ethylsulfonylpyridin-2-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
FormulaC27 H35 F3 N4 O3 S
Molecular Weight552.652
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC[S](=O)(=O)c1ccc(CNC(=O)c2cnc3[CH](C(C)C)N(C[CH]4CC[CH](CC4)C(F)(F)F)Cc3c2)nc1
SMILESOpenEye OEToolkits2.0.6CCS(=O)(=O)c1ccc(nc1)CNC(=O)c2cc3c(nc2)C(N(C3)CC4CCC(CC4)C(F)(F)F)C(C)C
Canonical SMILESCACTVS3.385 CC[S](=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(C[C@H]4CC[C@@H](CC4)C(F)(F)F)Cc3c2)nc1
Canonical SMILESOpenEye OEToolkits2.0.6 CCS(=O)(=O)c1ccc(nc1)CNC(=O)c2cc3c(nc2)[C@@H](N(C3)CC4CCC(CC4)C(F)(F)F)C(C)C
InChIInChI1.03 InChI=1S/C27H35F3N4O3S/c1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30/h9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35)/t18-,21-,25-/m0/s1
InChIKeyInChI1.03 XUYMIRYNRKXKOR-HMHJJOSWSA-N