2-[[2,5-difluoro-4-[6-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C29H25F2N5O6 — CID 175524798

About 2-[[2,5-difluoro-4-[6-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175524798) has the molecular formula C29H25F2N5O6 and a molecular weight of 577.54 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[6-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175524798
• Molecular Formula: C29H25F2N5O6
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.18
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: COCc1noc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)n1
• InChI: InChI=1S/C29H25F2N5O6/c1-39-14-25-34-28(42-35-25)15-41-27-4-2-3-22(33-27)19-12-20(30)17(9-21(19)31)11-26-32-23-6-5-16(29(37)38)10-24(23)36(26)13-18-7-8-40-18/h2-6,9-10,12,18H,7-8,11,13-15H2,1H3,(H,37,38)
• InChIKey: ADFOVRCDQOWWKS-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 134.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[2,5-difluoro-4-[6-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175524798) is 2-[[2,5-difluoro-4-[6-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[2,5-difluoro-4-[6-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is COCc1noc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)n1.

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

The InChIKey is ADFOVRCDQOWWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O6/c1-39-14-25-34-28(42-35-25)15-41-27-4-2-3-22(33-27)19-12-20(30)17(9-21(19)31)11-26-32-23-6-5-16(29(37)38)10-24(23)36(26)13-18-7-8-40-18/h2-6,9-10,12,18H,7-8,11,13-15H2,1H3,(H,37,38).

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

2-[[2,5-difluoro-4-[6-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 577.54 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175524798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).