2-[[2-chloro-4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid

C32H30ClF2N5O5S — CID 175524703

About 2-[[2-chloro-4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid

2-[[2-chloro-4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid (PubChem CID 175524703) has the molecular formula C32H30ClF2N5O5S and a molecular weight of 670.14 g/mol. Its IUPAC name is 2-[[2-chloro-4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-chloro-4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
• PubChem CID: 175524703
• Molecular Formula: C32H30ClF2N5O5S
• Molecular Weight: 670.14 g/mol
• Exact Mass: 669.16
• IUPAC Name: 2-[[2-chloro-4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
• SMILES: CCOc1nnc(COc2nc(-c3cc(Cl)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C4COCC4(C)C)cc3C)ccc2F)s1
• InChI: InChI=1S/C32H30ClF2N5O5S/c1-5-44-31-39-38-27(46-31)14-45-29-21(34)6-7-23(36-29)19-12-20(33)17(8-16(19)2)11-26-37-28-22(35)9-18(30(41)42)10-24(28)40(26)25-13-43-15-32(25,3)4/h6-10,12,25H,5,11,13-15H2,1-4H3,(H,41,42)
• InChIKey: VUMVRWPQVWNTJH-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 121.48 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	670.14
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2-chloro-4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid (CID 175524703) is 2-[[2-chloro-4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2-chloro-4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2-chloro-4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid is CCOc1nnc(COc2nc(-c3cc(Cl)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C4COCC4(C)C)cc3C)ccc2F)s1.

What is the InChIKey of 2-[[2-chloro-4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?

The InChIKey is VUMVRWPQVWNTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF2N5O5S/c1-5-44-31-39-38-27(46-31)14-45-29-21(34)6-7-23(36-29)19-12-20(33)17(8-16(19)2)11-26-37-28-22(35)9-18(30(41)42)10-24(28)40(26)25-13-43-15-32(25,3)4/h6-10,12,25H,5,11,13-15H2,1-4H3,(H,41,42).

What are the key properties of 2-[[2-chloro-4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?

2-[[2-chloro-4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid has a molecular weight of 670.14 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 175524703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).