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;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C138H174F15N19O14S2 — CID 159623051

About 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;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

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;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 159623051) has the molecular formula C138H174F15N19O14S2 and a molecular weight of 2672.13 g/mol. Its IUPAC name is 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;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 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;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 159623051
• Molecular Formula: C138H174F15N19O14S2
• Molecular Weight: 2672.13 g/mol
• Exact Mass: 2670.27
• IUPAC Name: 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;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• SMILES: CC(O)C(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCC(=O)C1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCS(=O)(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCS(=O)(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.COC(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1
• InChI: InChI=1S/C29H36F3N3O2.C28H35F3N4O3.2C27H35F3N4O3S.C27H33F3N4O3/c1-4-25(36)21-9-5-19(6-10-21)14-34-28(37)22-13-23-17-35(27(18(2)3)26(23)33-15-22)16-20-7-11-24(12-8-20)29(30,31)32;1-17(2)25-24-22(16-35(25)15-20-4-6-23(7-5-20)28(29,30)31)12-21(14-32-24)26(37)33-13-19-8-10-34(11-9-19)27(38)18(3)36;2*1-4-38(36,37)34-11-9-19(10-12-34)14-32-26(35)21-13-22-17-33(25(18(2)3)24(22)31-15-21)16-20-5-7-23(8-6-20)27(28,29)30;1-17(2)24-23-21(16-34(24)15-19-4-6-22(7-5-19)27(28,29)30)12-20(14-31-23)25(35)32-13-18-8-10-33(11-9-18)26(36)37-3/h7-8,11-13,15,18-19,21,27H,4-6,9-10,14,16-17H2,1-3H3,(H,34,37);4-7,12,14,17-19,25,36H,8-11,13,15-16H2,1-3H3,(H,33,37);2*5-8,13,15,18-19,25H,4,9-12,14,16-17H2,1-3H3,(H,32,35);4-7,12,14,17-18,24H,8-11,13,15-16H2,1-3H3,(H,32,35)/t19?,21?,27-;18?,25-;2*25-;24-/m00000/s1
• InChIKey: MODFJOSCOJQRAK-HATLUBOCSA-N
• XLogP: 24.72
• TPSA: 388.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 37
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2672.13
LogP ≤ 5	24.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 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;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The IUPAC name of 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;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 159623051) is 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;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

What is the SMILES notation for 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;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for 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;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(O)C(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCC(=O)C1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCS(=O)(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CCS(=O)(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.COC(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.

What is the InChIKey of 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;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The InChIKey is MODFJOSCOJQRAK-HATLUBOCSA-N. The full InChI is InChI=1S/C29H36F3N3O2.C28H35F3N4O3.2C27H35F3N4O3S.C27H33F3N4O3/c1-4-25(36)21-9-5-19(6-10-21)14-34-28(37)22-13-23-17-35(27(18(2)3)26(23)33-15-22)16-20-7-11-24(12-8-20)29(30,31)32;1-17(2)25-24-22(16-35(25)15-20-4-6-23(7-5-20)28(29,30)31)12-21(14-32-24)26(37)33-13-19-8-10-34(11-9-19)27(38)18(3)36;2*1-4-38(36,37)34-11-9-19(10-12-34)14-32-26(35)21-13-22-17-33(25(18(2)3)24(22)31-15-21)16-20-5-7-23(8-6-20)27(28,29)30;1-17(2)24-23-21(16-34(24)15-19-4-6-22(7-5-19)27(28,29)30)12-20(14-31-23)25(35)32-13-18-8-10-33(11-9-18)26(36)37-3/h7-8,11-13,15,18-19,21,27H,4-6,9-10,14,16-17H2,1-3H3,(H,34,37);4-7,12,14,17-19,25,36H,8-11,13,15-16H2,1-3H3,(H,33,37);2*5-8,13,15,18-19,25H,4,9-12,14,16-17H2,1-3H3,(H,32,35);4-7,12,14,17-18,24H,8-11,13,15-16H2,1-3H3,(H,32,35)/t19?,21?,27-;18?,25-;2*25-;24-/m00000/s1.

What are the key properties of 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;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

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;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 2672.13 g/mol, XLogP of 24.72, 37 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 159623051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).