5-chlorothiophene-2-carboxylic acid;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;2-(3-fluoro-2-pyridinyl)-6-isocyano-3-[(1S,3R)-3-methylcyclohexyl]imidazo[4,5-c]pyridine

C48H40Cl2F2N10O3S2 — CID 167620700

About 5-chlorothiophene-2-carboxylic acid;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;2-(3-fluoro-2-pyridinyl)-6-isocyano-3-[(1S,3R)-3-methylcyclohexyl]imidazo[4,5-c]pyridine

5-chlorothiophene-2-carboxylic acid;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;2-(3-fluoro-2-pyridinyl)-6-isocyano-3-[(1S,3R)-3-methylcyclohexyl]imidazo[4,5-c]pyridine (PubChem CID 167620700) has the molecular formula C48H40Cl2F2N10O3S2 and a molecular weight of 977.95 g/mol. Its IUPAC name is 5-chlorothiophene-2-carboxylic acid;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;2-(3-fluoro-2-pyridinyl)-6-isocyano-3-[(1S,3R)-3-methylcyclohexyl]imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 5-chlorothiophene-2-carboxylic acid;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;2-(3-fluoro-2-pyridinyl)-6-isocyano-3-[(1S,3R)-3-methylcyclohexyl]imidazo[4,5-c]pyridine
• PubChem CID: 167620700
• Molecular Formula: C48H40Cl2F2N10O3S2
• Molecular Weight: 977.95 g/mol
• Exact Mass: 976.21
• IUPAC Name: 5-chlorothiophene-2-carboxylic acid;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;2-(3-fluoro-2-pyridinyl)-6-isocyano-3-[(1S,3R)-3-methylcyclohexyl]imidazo[4,5-c]pyridine
• SMILES: O=C(O)c1ccc(Cl)s1.[C-]#[N+]c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](C)C3)c2cn1.[C-]#[N+]c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(Cl)s4)C3)c2cn1
• InChI: InChI=1S/C24H19ClFN5OS.C19H18FN5.C5H3ClO2S/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;1-12-5-3-6-13(9-12)25-16-11-23-17(21-2)10-15(16)24-19(25)18-14(20)7-4-8-22-18;6-4-2-1-3(9-4)5(7)8/h3,6-9,12-15H,2,4-5,10-11H2;4,7-8,10-13H,3,5-6,9H2,1H3;1-2H,(H,7,8)/t14-,15+;12-,13+;/m11./s1
• InChIKey: MJYOJKZYEYLCSF-JSGUTQEISA-N
• XLogP: 13.94
• TPSA: 150.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.95
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chlorothiophene-2-carboxylic acid;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;2-(3-fluoro-2-pyridinyl)-6-isocyano-3-[(1S,3R)-3-methylcyclohexyl]imidazo[4,5-c]pyridine?

The IUPAC name of 5-chlorothiophene-2-carboxylic acid;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;2-(3-fluoro-2-pyridinyl)-6-isocyano-3-[(1S,3R)-3-methylcyclohexyl]imidazo[4,5-c]pyridine (CID 167620700) is 5-chlorothiophene-2-carboxylic acid;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;2-(3-fluoro-2-pyridinyl)-6-isocyano-3-[(1S,3R)-3-methylcyclohexyl]imidazo[4,5-c]pyridine.

What is the SMILES notation for 5-chlorothiophene-2-carboxylic acid;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;2-(3-fluoro-2-pyridinyl)-6-isocyano-3-[(1S,3R)-3-methylcyclohexyl]imidazo[4,5-c]pyridine?

The canonical SMILES for 5-chlorothiophene-2-carboxylic acid;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;2-(3-fluoro-2-pyridinyl)-6-isocyano-3-[(1S,3R)-3-methylcyclohexyl]imidazo[4,5-c]pyridine is O=C(O)c1ccc(Cl)s1.[C-]#[N+]c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](C)C3)c2cn1.[C-]#[N+]c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(Cl)s4)C3)c2cn1.

What is the InChIKey of 5-chlorothiophene-2-carboxylic acid;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;2-(3-fluoro-2-pyridinyl)-6-isocyano-3-[(1S,3R)-3-methylcyclohexyl]imidazo[4,5-c]pyridine?

The InChIKey is MJYOJKZYEYLCSF-JSGUTQEISA-N. The full InChI is InChI=1S/C24H19ClFN5OS.C19H18FN5.C5H3ClO2S/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;1-12-5-3-6-13(9-12)25-16-11-23-17(21-2)10-15(16)24-19(25)18-14(20)7-4-8-22-18;6-4-2-1-3(9-4)5(7)8/h3,6-9,12-15H,2,4-5,10-11H2;4,7-8,10-13H,3,5-6,9H2,1H3;1-2H,(H,7,8)/t14-,15+;12-,13+;/m11./s1.

What are the key properties of 5-chlorothiophene-2-carboxylic acid;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;2-(3-fluoro-2-pyridinyl)-6-isocyano-3-[(1S,3R)-3-methylcyclohexyl]imidazo[4,5-c]pyridine?

5-chlorothiophene-2-carboxylic acid;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;2-(3-fluoro-2-pyridinyl)-6-isocyano-3-[(1S,3R)-3-methylcyclohexyl]imidazo[4,5-c]pyridine has a molecular weight of 977.95 g/mol, XLogP of 13.94, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chlorothiophene-2-carboxylic acid;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;2-(3-fluoro-2-pyridinyl)-6-isocyano-3-[(1S,3R)-3-methylcyclohexyl]imidazo[4,5-c]pyridine is sourced from PubChem (CID 167620700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).