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

C30H34F3N3O2 — CID 118282352

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

(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282352) has the molecular formula C30H34F3N3O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is (7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 118282352
• Molecular Formula: C30H34F3N3O2
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.26
• IUPAC Name: (7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• SMILES: COc1cccc(C(C)(C)CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)c1
• InChI: InChI=1S/C30H34F3N3O2/c1-19(2)27-26-22(17-36(27)16-20-9-11-23(12-10-20)30(31,32)33)13-21(15-34-26)28(37)35-18-29(3,4)24-7-6-8-25(14-24)38-5/h6-15,19,27H,16-18H2,1-5H3,(H,35,37)/t27-/m0/s1
• InChIKey: GAFVXGGBTGAYBS-MHZLTWQESA-N
• XLogP: 6.53
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282352) is (7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

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

The canonical SMILES for (7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is COc1cccc(C(C)(C)CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)c1.

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

The InChIKey is GAFVXGGBTGAYBS-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34F3N3O2/c1-19(2)27-26-22(17-36(27)16-20-9-11-23(12-10-20)30(31,32)33)13-21(15-34-26)28(37)35-18-29(3,4)24-7-6-8-25(14-24)38-5/h6-15,19,27H,16-18H2,1-5H3,(H,35,37)/t27-/m0/s1.

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

(7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 525.62 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[2-(3-methoxyphenyl)-2-methylpropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).