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

C30H27F2N5O5S — CID 175524599

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

2-[[2,5-difluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid (PubChem CID 175524599) has the molecular formula C30H27F2N5O5S and a molecular weight of 607.64 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
• PubChem CID: 175524599
• Molecular Formula: C30H27F2N5O5S
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.17
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
• SMILES: COc1nnc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4COCC4(C)C)cc3F)n2)s1
• InChI: InChI=1S/C30H27F2N5O5S/c1-30(2)15-41-13-24(30)37-23-10-16(28(38)39)7-8-22(23)33-25(37)11-17-9-20(32)18(12-19(17)31)21-5-4-6-26(34-21)42-14-27-35-36-29(40-3)43-27/h4-10,12,24H,11,13-15H2,1-3H3,(H,38,39)
• InChIKey: YDERFZWIBKETOQ-UHFFFAOYSA-N
• XLogP: 5.70
• 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	607.64
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[2,5-difluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid (CID 175524599) is 2-[[2,5-difluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[2,5-difluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid is COc1nnc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4COCC4(C)C)cc3F)n2)s1.

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

The InChIKey is YDERFZWIBKETOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O5S/c1-30(2)15-41-13-24(30)37-23-10-16(28(38)39)7-8-22(23)33-25(37)11-17-9-20(32)18(12-19(17)31)21-5-4-6-26(34-21)42-14-27-35-36-29(40-3)43-27/h4-10,12,24H,11,13-15H2,1-3H3,(H,38,39).

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

2-[[2,5-difluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid has a molecular weight of 607.64 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175524599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).