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

C29H36F3N3O3 — CID 118282406

About 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

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 118282406) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is 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: 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: 118282406
• Molecular Formula: C29H36F3N3O3
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.27
• IUPAC Name: 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: COC(=O)CC1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1
• InChI: InChI=1S/C29H36F3N3O3/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/h8-11,13,15,18-20,27H,4-7,12,14,16-17H2,1-3H3,(H,34,37)/t19?,20?,27-/m0/s1
• InChIKey: PSAVJPIBVGFKHY-IRQSHYTFSA-N
• XLogP: 5.91
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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 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 118282406) is 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 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 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 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 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 PSAVJPIBVGFKHY-IRQSHYTFSA-N. The full InChI is InChI=1S/C29H36F3N3O3/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/h8-11,13,15,18-20,27H,4-7,12,14,16-17H2,1-3H3,(H,34,37)/t19?,20?,27-/m0/s1.

What are the key properties of 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?

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 531.62 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 118282406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).