2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid

C33H27F3N4O5 — CID 159733280

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid (PubChem CID 159733280) has the molecular formula C33H27F3N4O5 and a molecular weight of 616.60 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid
• PubChem CID: 159733280
• Molecular Formula: C33H27F3N4O5
• Molecular Weight: 616.60 g/mol
• Exact Mass: 616.19
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid
• SMILES: COCC[C@H](O)Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
• InChI: InChI=1S/C33H27F3N4O5/c1-44-10-9-24(41)17-40-29-14-23(33(42)43)13-27(36)32(29)39-30(40)15-20-7-8-21(12-26(20)35)28-3-2-4-31(38-28)45-18-22-6-5-19(16-37)11-25(22)34/h2-8,11-14,24,41H,9-10,15,17-18H2,1H3,(H,42,43)/t24-/m0/s1
• InChIKey: FPIJAXCLVHUCQA-DEOSSOPVSA-N
• XLogP: 5.65
• TPSA: 130.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.60
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid (CID 159733280) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid is COCC[C@H](O)Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid?

The InChIKey is FPIJAXCLVHUCQA-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H27F3N4O5/c1-44-10-9-24(41)17-40-29-14-23(33(42)43)13-27(36)32(29)39-30(40)15-20-7-8-21(12-26(20)35)28-3-2-4-31(38-28)45-18-22-6-5-19(16-37)11-25(22)34/h2-8,11-14,24,41H,9-10,15,17-18H2,1H3,(H,42,43)/t24-/m0/s1.

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid has a molecular weight of 616.60 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159733280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).