3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C27H19F2N3O4S — CID 158547341

About 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 158547341) has the molecular formula C27H19F2N3O4S and a molecular weight of 519.53 g/mol. Its IUPAC name is 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• PubChem CID: 158547341
• Molecular Formula: C27H19F2N3O4S
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.11
• IUPAC Name: 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1cnc2[nH]cc(-c3ccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1
• InChI: InChI=1S/C27H19F2N3O4S/c28-21-6-3-15(10-22(21)29)14-32-9-1-2-18(26(32)34)23(33)7-4-17-5-8-24(37-17)20-13-31-25-19(20)11-16(12-30-25)27(35)36/h1-3,5-6,8-13H,4,7,14H2,(H,30,31)(H,35,36)
• InChIKey: YXWSSIOXTWLXTQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 105.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The IUPAC name of 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 158547341) is 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The canonical SMILES for 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is O=C(O)c1cnc2[nH]cc(-c3ccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1.

What is the InChIKey of 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The InChIKey is YXWSSIOXTWLXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N3O4S/c28-21-6-3-15(10-22(21)29)14-32-9-1-2-18(26(32)34)23(33)7-4-17-5-8-24(37-17)20-13-31-25-19(20)11-16(12-30-25)27(35)36/h1-3,5-6,8-13H,4,7,14H2,(H,30,31)(H,35,36).

What are the key properties of 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 519.53 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 158547341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).