(7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate

C115H128F12N12O6 — CID 158476789

About (7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate

(7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate (PubChem CID 158476789) has the molecular formula C115H128F12N12O6 and a molecular weight of 2002.34 g/mol. Its IUPAC name is (7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate.

Molecular Properties

• Compound Name: (7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate
• PubChem CID: 158476789
• Molecular Formula: C115H128F12N12O6
• Molecular Weight: 2002.34 g/mol
• Exact Mass: 2000.99
• IUPAC Name: (7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate
• SMILES: C#CC1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CC(C)[C@H]1c2ncc(C(=O)N[C@@H]3c4ccccc4C[C@@H]3C)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)N[C@H]3c4ccccc4C[C@H]3C)cc2CN1Cc1ccc(C(F)(F)F)cc1.COC(=O)CC1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1
• InChI: InChI=1S/C29H36F3N3O3.2C29H30F3N3O.C28H32F3N3O/c1-18(2)27-26-23(17-35(27)16-21-8-10-24(11-9-21)29(30,31)32)13-22(15-33-26)28(37)34-14-20-6-4-19(5-7-20)12-25(36)38-3;2*1-17(2)27-26-22(16-35(27)15-19-8-10-23(11-9-19)29(30,31)32)13-21(14-33-26)28(36)34-25-18(3)12-20-6-4-5-7-24(20)25;1-4-19-5-7-20(8-6-19)14-33-27(35)22-13-23-17-34(26(18(2)3)25(23)32-15-22)16-21-9-11-24(12-10-21)28(29,30)31/h8-11,13,15,18-20,27H,4-7,12,14,16-17H2,1-3H3,(H,34,37);2*4-11,13-14,17-18,25,27H,12,15-16H2,1-3H3,(H,34,36);1,9-13,15,18-20,26H,5-8,14,16-17H2,2-3H3,(H,33,35)/t19?,20?,27-;18-,25-,27+;18-,25-,27-;19?,20?,26-/m0100/s1
• InChIKey: HHAQJSCZABXWOJ-KYSNTFNMSA-N
• XLogP: 24.85
• TPSA: 207.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.34
LogP ≤ 5	24.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate?

The IUPAC name of (7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate (CID 158476789) is (7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate.

What is the SMILES notation for (7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate?

The canonical SMILES for (7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate is C#CC1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.CC(C)[C@H]1c2ncc(C(=O)N[C@@H]3c4ccccc4C[C@@H]3C)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)N[C@H]3c4ccccc4C[C@H]3C)cc2CN1Cc1ccc(C(F)(F)F)cc1.COC(=O)CC1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.

What is the InChIKey of (7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate?

The InChIKey is HHAQJSCZABXWOJ-KYSNTFNMSA-N. The full InChI is InChI=1S/C29H36F3N3O3.2C29H30F3N3O.C28H32F3N3O/c1-18(2)27-26-23(17-35(27)16-21-8-10-24(11-9-21)29(30,31)32)13-22(15-33-26)28(37)34-14-20-6-4-19(5-7-20)12-25(36)38-3;2*1-17(2)27-26-22(16-35(27)15-19-8-10-23(11-9-19)29(30,31)32)13-21(14-33-26)28(36)34-25-18(3)12-20-6-4-5-7-24(20)25;1-4-19-5-7-20(8-6-19)14-33-27(35)22-13-23-17-34(26(18(2)3)25(23)32-15-22)16-21-9-11-24(12-10-21)28(29,30)31/h8-11,13,15,18-20,27H,4-7,12,14,16-17H2,1-3H3,(H,34,37);2*4-11,13-14,17-18,25,27H,12,15-16H2,1-3H3,(H,34,36);1,9-13,15,18-20,26H,5-8,14,16-17H2,2-3H3,(H,33,35)/t19?,20?,27-;18-,25-,27+;18-,25-,27-;19?,20?,26-/m0100/s1.

What are the key properties of (7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate?

(7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate has a molecular weight of 2002.34 g/mol, XLogP of 24.85, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[(4-ethynylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;methyl 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 158476789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).