2-[[4-[6-[[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid

C32H28F4N4O4S — CID 166087916

About 2-[[4-[6-[[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid

2-[[4-[6-[[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (PubChem CID 166087916) has the molecular formula C32H28F4N4O4S and a molecular weight of 640.66 g/mol. Its IUPAC name is 2-[[4-[6-[[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 166087916
• Molecular Formula: C32H28F4N4O4S
• Molecular Weight: 640.66 g/mol
• Exact Mass: 640.18
• IUPAC Name: 2-[[4-[6-[[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• SMILES: CC(F)(F)c1cnc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4COCC4(C)C)cc3F)n2)s1
• InChI: InChI=1S/C32H28F4N4O4S/c1-31(2)16-43-14-25(31)40-24-10-17(30(41)42)7-8-23(24)38-27(40)11-18-9-21(34)19(12-20(18)33)22-5-4-6-28(39-22)44-15-29-37-13-26(45-29)32(3,35)36/h4-10,12-13,25H,11,14-16H2,1-3H3,(H,41,42)/t25-/m1/s1
• InChIKey: DDHGPHOZJXCATN-RUZDIDTESA-N
• XLogP: 7.41
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.66
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (CID 166087916) is 2-[[4-[6-[[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is CC(F)(F)c1cnc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4COCC4(C)C)cc3F)n2)s1.

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

The InChIKey is DDHGPHOZJXCATN-RUZDIDTESA-N. The full InChI is InChI=1S/C32H28F4N4O4S/c1-31(2)16-43-14-25(31)40-24-10-17(30(41)42)7-8-23(24)38-27(40)11-18-9-21(34)19(12-20(18)33)22-5-4-6-28(39-22)44-15-29-37-13-26(45-29)32(3,35)36/h4-10,12-13,25H,11,14-16H2,1-3H3,(H,41,42)/t25-/m1/s1.

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

2-[[4-[6-[[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid has a molecular weight of 640.66 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166087916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).