2-[[4-[6-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C29H22F4N4O4S — CID 175524640

About 2-[[4-[6-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175524640) has the molecular formula C29H22F4N4O4S and a molecular weight of 598.58 g/mol. Its IUPAC name is 2-[[4-[6-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175524640
• Molecular Formula: C29H22F4N4O4S
• Molecular Weight: 598.58 g/mol
• Exact Mass: 598.13
• IUPAC Name: 2-[[4-[6-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ncc(C(F)F)s5)n4)cc3F)n(CC3CCO3)c2c1
• InChI: InChI=1S/C29H22F4N4O4S/c30-19-11-18(21-2-1-3-26(36-21)41-14-27-34-12-24(42-27)28(32)33)20(31)8-16(19)10-25-35-22-5-4-15(29(38)39)9-23(22)37(25)13-17-6-7-40-17/h1-5,8-9,11-12,17,28H,6-7,10,13-14H2,(H,38,39)
• InChIKey: LWNLHEGOYABESM-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175524640) is 2-[[4-[6-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ncc(C(F)F)s5)n4)cc3F)n(CC3CCO3)c2c1.

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

The InChIKey is LWNLHEGOYABESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N4O4S/c30-19-11-18(21-2-1-3-26(36-21)41-14-27-34-12-24(42-27)28(32)33)20(31)8-16(19)10-25-35-22-5-4-15(29(38)39)9-23(22)37(25)13-17-6-7-40-17/h1-5,8-9,11-12,17,28H,6-7,10,13-14H2,(H,38,39).

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

2-[[4-[6-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 598.58 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175524640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).