3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid

C24H20ClF2N3O6S — CID 25054720

About 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid

3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 25054720) has the molecular formula C24H20ClF2N3O6S and a molecular weight of 551.96 g/mol. Its IUPAC name is 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 25054720
• Molecular Formula: C24H20ClF2N3O6S
• Molecular Weight: 551.96 g/mol
• Exact Mass: 551.07
• IUPAC Name: 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: COc1cc(Cl)c(-n2c(=O)[nH]c3c(C)cc(C(=O)O)nc32)cc1S(=O)(=O)C(C)(C)c1c(F)cccc1F
• InChI: InChI=1S/C24H20ClF2N3O6S/c1-11-8-15(22(31)32)28-21-20(11)29-23(33)30(21)16-10-18(17(36-4)9-12(16)25)37(34,35)24(2,3)19-13(26)6-5-7-14(19)27/h5-10H,1-4H3,(H,29,33)(H,31,32)
• InChIKey: PRSGDNPDSMFAHE-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 131.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.96
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid (CID 25054720) is 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid is COc1cc(Cl)c(-n2c(=O)[nH]c3c(C)cc(C(=O)O)nc32)cc1S(=O)(=O)C(C)(C)c1c(F)cccc1F.

What is the InChIKey of 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is PRSGDNPDSMFAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N3O6S/c1-11-8-15(22(31)32)28-21-20(11)29-23(33)30(21)16-10-18(17(36-4)9-12(16)25)37(34,35)24(2,3)19-13(26)6-5-7-14(19)27/h5-10H,1-4H3,(H,29,33)(H,31,32).

What are the key properties of 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 551.96 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 25054720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).