cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C26H25BrF2N4O3 — CID 90410896

About cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90410896) has the molecular formula C26H25BrF2N4O3 and a molecular weight of 559.41 g/mol. Its IUPAC name is cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 90410896
• Molecular Formula: C26H25BrF2N4O3
• Molecular Weight: 559.41 g/mol
• Exact Mass: 558.11
• IUPAC Name: cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cn1ccc(COc2cc(F)c3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4ccc(Br)cc4F)c3c2)n1
• InChI: InChI=1S/C26H25BrF2N4O3/c1-32-9-8-17(31-32)14-36-18-11-22(29)24-23(12-18)33(13-15-6-7-16(27)10-21(15)28)25(30-24)19-4-2-3-5-20(19)26(34)35/h6-12,19-20H,2-5,13-14H2,1H3,(H,34,35)/t19-,20+/m1/s1
• InChIKey: OAPOHELUCVZDKS-UXHICEINSA-N
• XLogP: 5.80
• TPSA: 82.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.41
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90410896) is cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cn1ccc(COc2cc(F)c3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4ccc(Br)cc4F)c3c2)n1.

What is the InChIKey of cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is OAPOHELUCVZDKS-UXHICEINSA-N. The full InChI is InChI=1S/C26H25BrF2N4O3/c1-32-9-8-17(31-32)14-36-18-11-22(29)24-23(12-18)33(13-15-6-7-16(27)10-21(15)28)25(30-24)19-4-2-3-5-20(19)26(34)35/h6-12,19-20H,2-5,13-14H2,1H3,(H,34,35)/t19-,20+/m1/s1.

What are the key properties of cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 559.41 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90410896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).