2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid

C39H33F3N4O5 — CID 170650580

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid (PubChem CID 170650580) has the molecular formula C39H33F3N4O5 and a molecular weight of 694.71 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid
• PubChem CID: 170650580
• Molecular Formula: C39H33F3N4O5
• Molecular Weight: 694.71 g/mol
• Exact Mass: 694.24
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid
• SMILES: CC(C)(O)C#Cc1cc(C(=O)O)cc2c1nc(Cc1cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc1F)n2[C@@H]1COCC1(C)C
• InChI: InChI=1S/C39H33F3N4O5/c1-38(2)21-50-20-33(38)46-32-15-26(37(47)48)13-23(10-11-39(3,4)49)36(32)45-34(46)16-25-14-30(42)27(17-29(25)41)31-6-5-7-35(44-31)51-19-24-9-8-22(18-43)12-28(24)40/h5-9,12-15,17,33,49H,16,19-21H2,1-4H3,(H,47,48)/t33-/m1/s1
• InChIKey: CXFPEGOFNSBMDS-MGBGTMOVSA-N
• XLogP: 6.98
• TPSA: 130.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.71
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid (CID 170650580) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid is CC(C)(O)C#Cc1cc(C(=O)O)cc2c1nc(Cc1cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc1F)n2[C@@H]1COCC1(C)C.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid?

The InChIKey is CXFPEGOFNSBMDS-MGBGTMOVSA-N. The full InChI is InChI=1S/C39H33F3N4O5/c1-38(2)21-50-20-33(38)46-32-15-26(37(47)48)13-23(10-11-39(3,4)49)36(32)45-34(46)16-25-14-30(42)27(17-29(25)41)31-6-5-7-35(44-31)51-19-24-9-8-22(18-43)12-28(24)40/h5-9,12-15,17,33,49H,16,19-21H2,1-4H3,(H,47,48)/t33-/m1/s1.

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid has a molecular weight of 694.71 g/mol, XLogP of 6.98, 8 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]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170650580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).