4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1-(3-methoxy-2-methylpropyl)pyrrolo[2,3-b]pyridine

C27H31FN4O — CID 175980284

About 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1-(3-methoxy-2-methylpropyl)pyrrolo[2,3-b]pyridine

4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1-(3-methoxy-2-methylpropyl)pyrrolo[2,3-b]pyridine (PubChem CID 175980284) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1-(3-methoxy-2-methylpropyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1-(3-methoxy-2-methylpropyl)pyrrolo[2,3-b]pyridine
• PubChem CID: 175980284
• Molecular Formula: C27H31FN4O
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.25
• IUPAC Name: 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1-(3-methoxy-2-methylpropyl)pyrrolo[2,3-b]pyridine
• SMILES: COCC(C)Cn1ccc2c(-c3c(-c4ccc(F)cc4)ncn3C3CCCCC3)ccnc21
• InChI: InChI=1S/C27H31FN4O/c1-19(17-33-2)16-31-15-13-24-23(12-14-29-27(24)31)26-25(20-8-10-21(28)11-9-20)30-18-32(26)22-6-4-3-5-7-22/h8-15,18-19,22H,3-7,16-17H2,1-2H3
• InChIKey: IVEIWMKOFALEOL-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1-(3-methoxy-2-methylpropyl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1-(3-methoxy-2-methylpropyl)pyrrolo[2,3-b]pyridine (CID 175980284) is 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1-(3-methoxy-2-methylpropyl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1-(3-methoxy-2-methylpropyl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1-(3-methoxy-2-methylpropyl)pyrrolo[2,3-b]pyridine is COCC(C)Cn1ccc2c(-c3c(-c4ccc(F)cc4)ncn3C3CCCCC3)ccnc21.

What is the InChIKey of 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1-(3-methoxy-2-methylpropyl)pyrrolo[2,3-b]pyridine?

The InChIKey is IVEIWMKOFALEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O/c1-19(17-33-2)16-31-15-13-24-23(12-14-29-27(24)31)26-25(20-8-10-21(28)11-9-20)30-18-32(26)22-6-4-3-5-7-22/h8-15,18-19,22H,3-7,16-17H2,1-2H3.

What are the key properties of 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1-(3-methoxy-2-methylpropyl)pyrrolo[2,3-b]pyridine?

4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1-(3-methoxy-2-methylpropyl)pyrrolo[2,3-b]pyridine has a molecular weight of 446.57 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1-(3-methoxy-2-methylpropyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 175980284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).