3-[3-[[[1-(2,3-difluorophenyl)-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C27H18F2N4O4 — CID 134185906

About 3-[3-[[[1-(2,3-difluorophenyl)-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

3-[3-[[[1-(2,3-difluorophenyl)-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 134185906) has the molecular formula C27H18F2N4O4 and a molecular weight of 500.46 g/mol. Its IUPAC name is 3-[3-[[[1-(2,3-difluorophenyl)-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[[[1-(2,3-difluorophenyl)-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• PubChem CID: 134185906
• Molecular Formula: C27H18F2N4O4
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.13
• IUPAC Name: 3-[3-[[[1-(2,3-difluorophenyl)-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1cnc2[nH]cc(-c3cccc(CNC(=O)c4cccn(-c5cccc(F)c5F)c4=O)c3)c2c1
• InChI: InChI=1S/C27H18F2N4O4/c28-21-7-2-8-22(23(21)29)33-9-3-6-18(26(33)35)25(34)32-12-15-4-1-5-16(10-15)20-14-31-24-19(20)11-17(13-30-24)27(36)37/h1-11,13-14H,12H2,(H,30,31)(H,32,34)(H,36,37)
• InChIKey: XREJMYAHWFMZED-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 117.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[1-(2,3-difluorophenyl)-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The IUPAC name of 3-[3-[[[1-(2,3-difluorophenyl)-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 134185906) is 3-[3-[[[1-(2,3-difluorophenyl)-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-[3-[[[1-(2,3-difluorophenyl)-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The canonical SMILES for 3-[3-[[[1-(2,3-difluorophenyl)-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is O=C(O)c1cnc2[nH]cc(-c3cccc(CNC(=O)c4cccn(-c5cccc(F)c5F)c4=O)c3)c2c1.

What is the InChIKey of 3-[3-[[[1-(2,3-difluorophenyl)-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The InChIKey is XREJMYAHWFMZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N4O4/c28-21-7-2-8-22(23(21)29)33-9-3-6-18(26(33)35)25(34)32-12-15-4-1-5-16(10-15)20-14-31-24-19(20)11-17(13-30-24)27(36)37/h1-11,13-14H,12H2,(H,30,31)(H,32,34)(H,36,37).

What are the key properties of 3-[3-[[[1-(2,3-difluorophenyl)-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

3-[3-[[[1-(2,3-difluorophenyl)-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 500.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[[1-(2,3-difluorophenyl)-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 134185906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).