1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-carboxamide

C27H18F2N4O3 — CID 59362727

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

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-carboxamide (PubChem CID 59362727) has the molecular formula C27H18F2N4O3 and a molecular weight of 484.46 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 59362727
• Molecular Formula: C27H18F2N4O3
• Molecular Weight: 484.46 g/mol
• Exact Mass: 484.13
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1cccc(C(=O)c2c[nH]c3ncccc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C27H18F2N4O3/c28-22-9-8-16(12-23(22)29)15-33-11-3-7-20(27(33)36)26(35)32-18-5-1-4-17(13-18)24(34)21-14-31-25-19(21)6-2-10-30-25/h1-14H,15H2,(H,30,31)(H,32,35)
• InChIKey: QIHKPOAMHKPTHP-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 96.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.46
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-carboxamide (CID 59362727) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(C(=O)c2c[nH]c3ncccc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

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

The InChIKey is QIHKPOAMHKPTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N4O3/c28-22-9-8-16(12-23(22)29)15-33-11-3-7-20(27(33)36)26(35)32-18-5-1-4-17(13-18)24(34)21-14-31-25-19(21)6-2-10-30-25/h1-14H,15H2,(H,30,31)(H,32,35).

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

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-carboxamide has a molecular weight of 484.46 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).