1-[2-(6-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

C29H30FN3O3S — CID 167608668

About 1-[2-(6-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

1-[2-(6-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167608668) has the molecular formula C29H30FN3O3S and a molecular weight of 519.64 g/mol. Its IUPAC name is 1-[2-(6-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(6-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• PubChem CID: 167608668
• Molecular Formula: C29H30FN3O3S
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.20
• IUPAC Name: 1-[2-(6-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• SMILES: CCC(=O)c1cc2nc(-c3cccc(F)n3)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC
• InChI: InChI=1S/C29H30FN3O3S/c1-4-24(34)20-15-22-23(16-26(20)36-3)33(29(32-22)21-9-6-10-28(30)31-21)19-8-5-7-18(13-19)14-25(35)27-12-11-17(2)37-27/h6,9-12,15-16,18-19H,4-5,7-8,13-14H2,1-3H3/t18-,19+/m1/s1
• InChIKey: OMARULVHWYVZMJ-MOPGFXCFSA-N
• XLogP: 7.21
• TPSA: 74.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The IUPAC name of 1-[2-(6-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (CID 167608668) is 1-[2-(6-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[2-(6-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The canonical SMILES for 1-[2-(6-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is CCC(=O)c1cc2nc(-c3cccc(F)n3)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.

What is the InChIKey of 1-[2-(6-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The InChIKey is OMARULVHWYVZMJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C29H30FN3O3S/c1-4-24(34)20-15-22-23(16-26(20)36-3)33(29(32-22)21-9-6-10-28(30)31-21)19-8-5-7-18(13-19)14-25(35)27-12-11-17(2)37-27/h6,9-12,15-16,18-19H,4-5,7-8,13-14H2,1-3H3/t18-,19+/m1/s1.

What are the key properties of 1-[2-(6-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

1-[2-(6-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one has a molecular weight of 519.64 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167608668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).