(1R)-3-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

C28H28FN3O3 — CID 90450805

About (1R)-3-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

(1R)-3-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 90450805) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is (1R)-3-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-3-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
• PubChem CID: 90450805
• Molecular Formula: C28H28FN3O3
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.21
• IUPAC Name: (1R)-3-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
• SMILES: Cc1ccc(Cn2c(C3[C@@H](C(=O)O)C3(C)C)nc3c(F)cc(OCc4ccc(C)cn4)cc32)cc1
• InChI: InChI=1S/C28H28FN3O3/c1-16-5-8-18(9-6-16)14-32-22-12-20(35-15-19-10-7-17(2)13-30-19)11-21(29)25(22)31-26(32)23-24(27(33)34)28(23,3)4/h5-13,23-24H,14-15H2,1-4H3,(H,33,34)/t23?,24-/m0/s1
• InChIKey: QNLWLTNAHMMVJV-CGAIIQECSA-N
• XLogP: 5.64
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-3-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 90450805) is (1R)-3-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-3-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-3-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1ccc(Cn2c(C3[C@@H](C(=O)O)C3(C)C)nc3c(F)cc(OCc4ccc(C)cn4)cc32)cc1.

What is the InChIKey of (1R)-3-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The InChIKey is QNLWLTNAHMMVJV-CGAIIQECSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-16-5-8-18(9-6-16)14-32-22-12-20(35-15-19-10-7-17(2)13-30-19)11-21(29)25(22)31-26(32)23-24(27(33)34)28(23,3)4/h5-13,23-24H,14-15H2,1-4H3,(H,33,34)/t23?,24-/m0/s1.

What are the key properties of (1R)-3-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?

(1R)-3-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 473.55 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 90450805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).