2-oxo-N-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

C28H21F3N4O2 — CID 59362665

About 2-oxo-N-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

2-oxo-N-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 59362665) has the molecular formula C28H21F3N4O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 2-oxo-N-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-oxo-N-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 59362665
• Molecular Formula: C28H21F3N4O2
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.16
• IUPAC Name: 2-oxo-N-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
• SMILES: O=C(NCc1cccc(-c2c[nH]c3ncccc23)c1)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O
• InChI: InChI=1S/C28H21F3N4O2/c29-28(30,31)21-10-8-18(9-11-21)17-35-13-3-7-23(27(35)37)26(36)34-15-19-4-1-5-20(14-19)24-16-33-25-22(24)6-2-12-32-25/h1-14,16H,15,17H2,(H,32,33)(H,34,36)
• InChIKey: PIZBTUOBUOGFKF-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?

The IUPAC name of 2-oxo-N-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (CID 59362665) is 2-oxo-N-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-oxo-N-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?

The canonical SMILES for 2-oxo-N-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1cccc(-c2c[nH]c3ncccc23)c1)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O.

What is the InChIKey of 2-oxo-N-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?

The InChIKey is PIZBTUOBUOGFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O2/c29-28(30,31)21-10-8-18(9-11-21)17-35-13-3-7-23(27(35)37)26(36)34-15-19-4-1-5-20(14-19)24-16-33-25-22(24)6-2-12-32-25/h1-14,16H,15,17H2,(H,32,33)(H,34,36).

What are the key properties of 2-oxo-N-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?

2-oxo-N-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 502.50 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-N-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).