3-(4,4-dimethyloxolan-3-yl)-2-[[4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid

C32H32FN5O5S — CID 175524322

About 3-(4,4-dimethyloxolan-3-yl)-2-[[4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid

3-(4,4-dimethyloxolan-3-yl)-2-[[4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 175524322) has the molecular formula C32H32FN5O5S and a molecular weight of 617.70 g/mol. Its IUPAC name is 3-(4,4-dimethyloxolan-3-yl)-2-[[4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-(4,4-dimethyloxolan-3-yl)-2-[[4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 175524322
• Molecular Formula: C32H32FN5O5S
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.21
• IUPAC Name: 3-(4,4-dimethyloxolan-3-yl)-2-[[4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CCOc1nnc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4COCC4(C)C)cc3C)n2)s1
• InChI: InChI=1S/C32H32FN5O5S/c1-5-42-31-37-36-29(44-31)16-43-28-8-6-7-23(35-28)21-14-22(33)20(11-18(21)2)13-27-34-24-10-9-19(30(39)40)12-25(24)38(27)26-15-41-17-32(26,3)4/h6-12,14,26H,5,13,15-17H2,1-4H3,(H,39,40)
• InChIKey: MAYAGAZRSNXEDR-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyloxolan-3-yl)-2-[[4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-(4,4-dimethyloxolan-3-yl)-2-[[4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid (CID 175524322) is 3-(4,4-dimethyloxolan-3-yl)-2-[[4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-(4,4-dimethyloxolan-3-yl)-2-[[4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-(4,4-dimethyloxolan-3-yl)-2-[[4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid is CCOc1nnc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4COCC4(C)C)cc3C)n2)s1.

What is the InChIKey of 3-(4,4-dimethyloxolan-3-yl)-2-[[4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is MAYAGAZRSNXEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O5S/c1-5-42-31-37-36-29(44-31)16-43-28-8-6-7-23(35-28)21-14-22(33)20(11-18(21)2)13-27-34-24-10-9-19(30(39)40)12-25(24)38(27)26-15-41-17-32(26,3)4/h6-12,14,26H,5,13,15-17H2,1-4H3,(H,39,40).

What are the key properties of 3-(4,4-dimethyloxolan-3-yl)-2-[[4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid?

3-(4,4-dimethyloxolan-3-yl)-2-[[4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 617.70 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,4-dimethyloxolan-3-yl)-2-[[4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175524322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).