2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C27H27N5O3 — CID 90411284

About 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90411284) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 90411284
• Molecular Formula: C27H27N5O3
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.21
• IUPAC Name: 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cn1ccc(COc2ccc3nc(C4CCCCC4C(=O)O)n(Cc4ccc(C#N)cc4)c3c2)n1
• InChI: InChI=1S/C27H27N5O3/c1-31-13-12-20(30-31)17-35-21-10-11-24-25(14-21)32(16-19-8-6-18(15-28)7-9-19)26(29-24)22-4-2-3-5-23(22)27(33)34/h6-14,22-23H,2-5,16-17H2,1H3,(H,33,34)
• InChIKey: XLLATHNCWICDAZ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 105.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90411284) is 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cn1ccc(COc2ccc3nc(C4CCCCC4C(=O)O)n(Cc4ccc(C#N)cc4)c3c2)n1.

What is the InChIKey of 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is XLLATHNCWICDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-31-13-12-20(30-31)17-35-21-10-11-24-25(14-21)32(16-19-8-6-18(15-28)7-9-19)26(29-24)22-4-2-3-5-23(22)27(33)34/h6-14,22-23H,2-5,16-17H2,1H3,(H,33,34).

What are the key properties of 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 469.55 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90411284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).