2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylic acid

C33H24F4N4O4 — CID 166089622

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylic acid (PubChem CID 166089622) has the molecular formula C33H24F4N4O4 and a molecular weight of 616.57 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 166089622
• Molecular Formula: C33H24F4N4O4
• Molecular Weight: 616.57 g/mol
• Exact Mass: 616.17
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@H]4COC[C@H]4CF)cc3F)n2)c(F)c1
• InChI: InChI=1S/C33H24F4N4O4/c34-13-22-15-44-17-30(22)41-29-10-19(33(42)43)6-7-28(29)39-31(41)11-21-9-26(37)23(12-25(21)36)27-2-1-3-32(40-27)45-16-20-5-4-18(14-38)8-24(20)35/h1-10,12,22,30H,11,13,15-17H2,(H,42,43)/t22-,30+/m1/s1
• InChIKey: DFTJBOMRVSOPEM-RCRUUEGKSA-N
• XLogP: 6.41
• TPSA: 110.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.57
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylic acid (CID 166089622) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]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-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@H]4COC[C@H]4CF)cc3F)n2)c(F)c1.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylic acid?

The InChIKey is DFTJBOMRVSOPEM-RCRUUEGKSA-N. The full InChI is InChI=1S/C33H24F4N4O4/c34-13-22-15-44-17-30(22)41-29-10-19(33(42)43)6-7-28(29)39-31(41)11-21-9-26(37)23(12-25(21)36)27-2-1-3-32(40-27)45-16-20-5-4-18(14-38)8-24(20)35/h1-10,12,22,30H,11,13,15-17H2,(H,42,43)/t22-,30+/m1/s1.

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylic acid has a molecular weight of 616.57 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).