1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone

C24H19ClFN5OS — CID 167620702

About 1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone

1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone (PubChem CID 167620702) has the molecular formula C24H19ClFN5OS and a molecular weight of 479.97 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone
• PubChem CID: 167620702
• Molecular Formula: C24H19ClFN5OS
• Molecular Weight: 479.97 g/mol
• Exact Mass: 479.10
• IUPAC Name: 1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone
• SMILES: [C-]#[N+]c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(Cl)s4)C3)c2cn1
• InChI: InChI=1S/C24H19ClFN5OS/c1-27-22-12-17-18(13-29-22)31(24(30-17)23-16(26)6-3-9-28-23)15-5-2-4-14(10-15)11-19(32)20-7-8-21(25)33-20/h3,6-9,12-15H,2,4-5,10-11H2/t14-,15+/m1/s1
• InChIKey: FVEGLMBSNZUQAY-CABCVRRESA-N
• XLogP: 6.90
• TPSA: 65.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.97
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone?

The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone (CID 167620702) is 1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone is [C-]#[N+]c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(Cl)s4)C3)c2cn1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone?

The InChIKey is FVEGLMBSNZUQAY-CABCVRRESA-N. The full InChI is InChI=1S/C24H19ClFN5OS/c1-27-22-12-17-18(13-29-22)31(24(30-17)23-16(26)6-3-9-28-23)15-5-2-4-14(10-15)11-19(32)20-7-8-21(25)33-20/h3,6-9,12-15H,2,4-5,10-11H2/t14-,15+/m1/s1.

What are the key properties of 1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone?

1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone has a molecular weight of 479.97 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone is sourced from PubChem (CID 167620702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).