3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid

C24H20ClFN4O3S — CID 167566660

About 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid

3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 167566660) has the molecular formula C24H20ClFN4O3S and a molecular weight of 498.97 g/mol. Its IUPAC name is 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid
• PubChem CID: 167566660
• Molecular Formula: C24H20ClFN4O3S
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.09
• IUPAC Name: 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid
• SMILES: O=C(O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(Cl)s4)C3)c2cn1
• InChI: InChI=1S/C24H20ClFN4O3S/c25-21-7-6-20(34-21)19(31)10-13-3-1-4-14(9-13)30-18-12-28-17(24(32)33)11-16(18)29-23(30)22-15(26)5-2-8-27-22/h2,5-8,11-14H,1,3-4,9-10H2,(H,32,33)/t13-,14+/m1/s1
• InChIKey: MHZLSBASWGZVML-KGLIPLIRSA-N
• XLogP: 6.05
• TPSA: 97.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid?

The IUPAC name of 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid (CID 167566660) is 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid.

What is the SMILES notation for 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid?

The canonical SMILES for 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(Cl)s4)C3)c2cn1.

What is the InChIKey of 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid?

The InChIKey is MHZLSBASWGZVML-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H20ClFN4O3S/c25-21-7-6-20(34-21)19(31)10-13-3-1-4-14(9-13)30-18-12-28-17(24(32)33)11-16(18)29-23(30)22-15(26)5-2-8-27-22/h2,5-8,11-14H,1,3-4,9-10H2,(H,32,33)/t13-,14+/m1/s1.

What are the key properties of 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid?

3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 498.97 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 167566660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).