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

C30H27F2N5O5 — CID 175524730

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

2-[[2,5-difluoro-4-[6-[(5-methoxy-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175524730) has the molecular formula C30H27F2N5O5 and a molecular weight of 575.57 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[(5-methoxy-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[6-[(5-methoxy-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175524730
• Molecular Formula: C30H27F2N5O5
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.20
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[(5-methoxy-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: COc1cc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)nn1C
• InChI: InChI=1S/C30H27F2N5O5/c1-36-29(40-2)13-19(35-36)16-42-28-5-3-4-24(34-28)21-14-22(31)18(10-23(21)32)12-27-33-25-7-6-17(30(38)39)11-26(25)37(27)15-20-8-9-41-20/h3-7,10-11,13-14,20H,8-9,12,15-16H2,1-2H3,(H,38,39)
• InChIKey: RIBBMJKWMCCOKV-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 113.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	4.78
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-[(5-methoxy-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2,5-difluoro-4-[6-[(5-methoxy-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175524730) is 2-[[2,5-difluoro-4-[6-[(5-methoxy-1-methylpyrazol-3-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-[(5-methoxy-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2,5-difluoro-4-[6-[(5-methoxy-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is COc1cc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)nn1C.

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

The InChIKey is RIBBMJKWMCCOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O5/c1-36-29(40-2)13-19(35-36)16-42-28-5-3-4-24(34-28)21-14-22(31)18(10-23(21)32)12-27-33-25-7-6-17(30(38)39)11-26(25)37(27)15-20-8-9-41-20/h3-7,10-11,13-14,20H,8-9,12,15-16H2,1-2H3,(H,38,39).

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

2-[[2,5-difluoro-4-[6-[(5-methoxy-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 575.57 g/mol, XLogP of 4.78, 10 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-[(5-methoxy-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175524730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).