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

C32H25F3N6O4S — CID 175524417

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

2-[[2,5-difluoro-4-[5-fluoro-6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175524417) has the molecular formula C32H25F3N6O4S and a molecular weight of 646.65 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[5-fluoro-6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[5-fluoro-6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175524417
• Molecular Formula: C32H25F3N6O4S
• Molecular Weight: 646.65 g/mol
• Exact Mass: 646.16
• IUPAC Name: 2-[[2,5-difluoro-4-[5-fluoro-6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: Cn1cc(-c2cnc(COc3nc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)cc4F)ccc3F)s2)cn1
• InChI: InChI=1S/C32H25F3N6O4S/c1-40-14-19(12-37-40)28-13-36-30(46-28)16-45-31-22(33)3-5-25(39-31)21-11-23(34)18(8-24(21)35)10-29-38-26-4-2-17(32(42)43)9-27(26)41(29)15-20-6-7-44-20/h2-5,8-9,11-14,20H,6-7,10,15-16H2,1H3,(H,42,43)
• InChIKey: RAHOUCYEMOUPSM-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.65
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[2,5-difluoro-4-[5-fluoro-6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175524417) is 2-[[2,5-difluoro-4-[5-fluoro-6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-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-[5-fluoro-6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2,5-difluoro-4-[5-fluoro-6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is Cn1cc(-c2cnc(COc3nc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)cc4F)ccc3F)s2)cn1.

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

The InChIKey is RAHOUCYEMOUPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N6O4S/c1-40-14-19(12-37-40)28-13-36-30(46-28)16-45-31-22(33)3-5-25(39-31)21-11-23(34)18(8-24(21)35)10-29-38-26-4-2-17(32(42)43)9-27(26)41(29)15-20-6-7-44-20/h2-5,8-9,11-14,20H,6-7,10,15-16H2,1H3,(H,42,43).

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

2-[[2,5-difluoro-4-[5-fluoro-6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 646.65 g/mol, XLogP of 6.03, 10 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-[5-fluoro-6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175524417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).