2-[[2,5-difluoro-4-[6-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid

C35H30F2N6O4 — CID 174242178

About 2-[[2,5-difluoro-4-[6-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid (PubChem CID 174242178) has the molecular formula C35H30F2N6O4 and a molecular weight of 636.66 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[6-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
• PubChem CID: 174242178
• Molecular Formula: C35H30F2N6O4
• Molecular Weight: 636.66 g/mol
• Exact Mass: 636.23
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
• SMILES: CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-n5cncn5)cc4)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C35H30F2N6O4/c1-35(2)18-46-17-31(35)43-30-13-22(34(44)45)8-11-29(30)40-32(43)14-23-12-27(37)25(15-26(23)36)28-4-3-5-33(41-28)47-16-21-6-9-24(10-7-21)42-20-38-19-39-42/h3-13,15,19-20,31H,14,16-18H2,1-2H3,(H,44,45)
• InChIKey: MIAQGJVNIFHRGU-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.66
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2,5-difluoro-4-[6-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid (CID 174242178) is 2-[[2,5-difluoro-4-[6-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2,5-difluoro-4-[6-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2,5-difluoro-4-[6-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid is CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-n5cncn5)cc4)n3)cc2F)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[2,5-difluoro-4-[6-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid?

The InChIKey is MIAQGJVNIFHRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N6O4/c1-35(2)18-46-17-31(35)43-30-13-22(34(44)45)8-11-29(30)40-32(43)14-23-12-27(37)25(15-26(23)36)28-4-3-5-33(41-28)47-16-21-6-9-24(10-7-21)42-20-38-19-39-42/h3-13,15,19-20,31H,14,16-18H2,1-2H3,(H,44,45).

What are the key properties of 2-[[2,5-difluoro-4-[6-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid?

2-[[2,5-difluoro-4-[6-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid has a molecular weight of 636.66 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174242178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).