3-[2-chloro-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid

C25H22ClFN4O6S — CID 25057548

About 3-[2-chloro-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid

3-[2-chloro-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 25057548) has the molecular formula C25H22ClFN4O6S and a molecular weight of 560.99 g/mol. Its IUPAC name is 3-[2-chloro-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-chloro-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 25057548
• Molecular Formula: C25H22ClFN4O6S
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.09
• IUPAC Name: 3-[2-chloro-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-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)N1CCCCc2ccc(F)cc21
• InChI: InChI=1S/C25H22ClFN4O6S/c1-13-9-17(24(32)33)28-23-22(13)29-25(34)31(23)19-12-21(20(37-2)11-16(19)26)38(35,36)30-8-4-3-5-14-6-7-15(27)10-18(14)30/h6-7,9-12H,3-5,8H2,1-2H3,(H,29,34)(H,32,33)
• InChIKey: BSGFAXLOOGZXPO-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 134.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 3-[2-chloro-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid (CID 25057548) is 3-[2-chloro-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-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-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 3-[2-chloro-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-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)N1CCCCc2ccc(F)cc21.

What is the InChIKey of 3-[2-chloro-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is BSGFAXLOOGZXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O6S/c1-13-9-17(24(32)33)28-23-22(13)29-25(34)31(23)19-12-21(20(37-2)11-16(19)26)38(35,36)30-8-4-3-5-14-6-7-15(27)10-18(14)30/h6-7,9-12H,3-5,8H2,1-2H3,(H,29,34)(H,32,33).

What are the key properties of 3-[2-chloro-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

3-[2-chloro-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 560.99 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 25057548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).