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

C31H30FN5O5S — CID 166087727

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

3-[(3S)-4,4-dimethyloxolan-3-yl]-2-[[2-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166087727) has the molecular formula C31H30FN5O5S and a molecular weight of 603.68 g/mol. Its IUPAC name is 3-[(3S)-4,4-dimethyloxolan-3-yl]-2-[[2-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3S)-4,4-dimethyloxolan-3-yl]-2-[[2-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166087727
• Molecular Formula: C31H30FN5O5S
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.20
• IUPAC Name: 3-[(3S)-4,4-dimethyloxolan-3-yl]-2-[[2-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COc1nnc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4COCC4(C)C)cc3C)n2)s1
• InChI: InChI=1S/C31H30FN5O5S/c1-17-10-19(21(32)13-20(17)22-6-5-7-27(34-22)42-15-28-35-36-30(40-4)43-28)12-26-33-23-9-8-18(29(38)39)11-24(23)37(26)25-14-41-16-31(25,2)3/h5-11,13,25H,12,14-16H2,1-4H3,(H,38,39)/t25-/m1/s1
• InChIKey: OFVOUCHXSVRSDI-RUZDIDTESA-N
• XLogP: 5.87
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[(3S)-4,4-dimethyloxolan-3-yl]-2-[[2-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid (CID 166087727) is 3-[(3S)-4,4-dimethyloxolan-3-yl]-2-[[2-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 3-[(3S)-4,4-dimethyloxolan-3-yl]-2-[[2-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid is COc1nnc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4COCC4(C)C)cc3C)n2)s1.

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

The InChIKey is OFVOUCHXSVRSDI-RUZDIDTESA-N. The full InChI is InChI=1S/C31H30FN5O5S/c1-17-10-19(21(32)13-20(17)22-6-5-7-27(34-22)42-15-28-35-36-30(40-4)43-28)12-26-33-23-9-8-18(29(38)39)11-24(23)37(26)25-14-41-16-31(25,2)3/h5-11,13,25H,12,14-16H2,1-4H3,(H,38,39)/t25-/m1/s1.

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

3-[(3S)-4,4-dimethyloxolan-3-yl]-2-[[2-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 603.68 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-4,4-dimethyloxolan-3-yl]-2-[[2-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]-5-methylphenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166087727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).