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

C27H25F3N4O — CID 118894323

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

(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118894323) has the molecular formula C27H25F3N4O and a molecular weight of 478.52 g/mol. Its IUPAC name is (7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 118894323
• Molecular Formula: C27H25F3N4O
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.20
• IUPAC Name: (7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• SMILES: C#Cc1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)nc1
• InChI: InChI=1S/C27H25F3N4O/c1-4-18-7-10-23(31-12-18)14-33-26(35)20-11-21-16-34(25(17(2)3)24(21)32-13-20)15-19-5-8-22(9-6-19)27(28,29)30/h1,5-13,17,25H,14-16H2,2-3H3,(H,33,35)/t25-/m0/s1
• InChIKey: WBTBJWYKZZKJGM-VWLOTQADSA-N
• XLogP: 5.12
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118894323) is (7S)-N-[(5-ethynyl-2-pyridinyl)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 (7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for (7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is C#Cc1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)nc1.

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

The InChIKey is WBTBJWYKZZKJGM-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25F3N4O/c1-4-18-7-10-23(31-12-18)14-33-26(35)20-11-21-16-34(25(17(2)3)24(21)32-13-20)15-19-5-8-22(9-6-19)27(28,29)30/h1,5-13,17,25H,14-16H2,2-3H3,(H,33,35)/t25-/m0/s1.

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

(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118894323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).