2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C33H25ClF2N4O4 — CID 174242155

About 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 174242155) has the molecular formula C33H25ClF2N4O4 and a molecular weight of 615.04 g/mol. Its IUPAC name is 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 174242155
• Molecular Formula: C33H25ClF2N4O4
• Molecular Weight: 615.04 g/mol
• Exact Mass: 614.15
• IUPAC Name: 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: Cc1cc(Cc2nc3ccc(C(=O)O)cc3n2CC2CCO2)c(Cl)cc1-c1ccc(F)c(OCc2ccc(C#N)cc2F)n1
• InChI: InChI=1S/C33H25ClF2N4O4/c1-18-10-22(13-31-38-29-6-4-20(33(41)42)12-30(29)40(31)16-23-8-9-43-23)25(34)14-24(18)28-7-5-26(35)32(39-28)44-17-21-3-2-19(15-37)11-27(21)36/h2-7,10-12,14,23H,8-9,13,16-17H2,1H3,(H,41,42)
• InChIKey: YQFJVECALLSGKA-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 110.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.04
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 174242155) is 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is Cc1cc(Cc2nc3ccc(C(=O)O)cc3n2CC2CCO2)c(Cl)cc1-c1ccc(F)c(OCc2ccc(C#N)cc2F)n1.

What is the InChIKey of 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is YQFJVECALLSGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClF2N4O4/c1-18-10-22(13-31-38-29-6-4-20(33(41)42)12-30(29)40(31)16-23-8-9-43-23)25(34)14-24(18)28-7-5-26(35)32(39-28)44-17-21-3-2-19(15-37)11-27(21)36/h2-7,10-12,14,23H,8-9,13,16-17H2,1H3,(H,41,42).

What are the key properties of 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 615.04 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174242155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).