(1R)-2-[1-[(5-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C28H27BrFN3O3 — CID 130177730

About (1R)-2-[1-[(5-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

(1R)-2-[1-[(5-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 130177730) has the molecular formula C28H27BrFN3O3 and a molecular weight of 552.44 g/mol. Its IUPAC name is (1R)-2-[1-[(5-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-2-[1-[(5-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 130177730
• Molecular Formula: C28H27BrFN3O3
• Molecular Weight: 552.44 g/mol
• Exact Mass: 551.12
• IUPAC Name: (1R)-2-[1-[(5-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(COc2ccc3nc(C4CCCC[C@H]4C(=O)O)n(Cc4cc(Br)ccc4F)c3c2)nc1
• InChI: InChI=1S/C28H27BrFN3O3/c1-17-6-8-20(31-14-17)16-36-21-9-11-25-26(13-21)33(15-18-12-19(29)7-10-24(18)30)27(32-25)22-4-2-3-5-23(22)28(34)35/h6-14,22-23H,2-5,15-16H2,1H3,(H,34,35)/t22?,23-/m1/s1
• InChIKey: AEDHBSFLTKIOOY-OZAIVSQSSA-N
• XLogP: 6.63
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.44
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[1-[(5-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of (1R)-2-[1-[(5-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 130177730) is (1R)-2-[1-[(5-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R)-2-[1-[(5-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for (1R)-2-[1-[(5-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(COc2ccc3nc(C4CCCC[C@H]4C(=O)O)n(Cc4cc(Br)ccc4F)c3c2)nc1.

What is the InChIKey of (1R)-2-[1-[(5-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is AEDHBSFLTKIOOY-OZAIVSQSSA-N. The full InChI is InChI=1S/C28H27BrFN3O3/c1-17-6-8-20(31-14-17)16-36-21-9-11-25-26(13-21)33(15-18-12-19(29)7-10-24(18)30)27(32-25)22-4-2-3-5-23(22)28(34)35/h6-14,22-23H,2-5,15-16H2,1H3,(H,34,35)/t22?,23-/m1/s1.

What are the key properties of (1R)-2-[1-[(5-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

(1R)-2-[1-[(5-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 552.44 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[1-[(5-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 130177730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).