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

C30H26F3N5O5S — CID 166088054

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

2-[[2,5-difluoro-4-[5-fluoro-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (PubChem CID 166088054) has the molecular formula C30H26F3N5O5S and a molecular weight of 625.63 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[5-fluoro-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[5-fluoro-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 166088054
• Molecular Formula: C30H26F3N5O5S
• Molecular Weight: 625.63 g/mol
• Exact Mass: 625.16
• IUPAC Name: 2-[[2,5-difluoro-4-[5-fluoro-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• SMILES: COc1nnc(COc2nc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4COCC4(C)C)cc3F)ccc2F)s1
• InChI: InChI=1S/C30H26F3N5O5S/c1-30(2)14-42-12-24(30)38-23-9-15(28(39)40)4-6-22(23)34-25(38)10-16-8-20(33)17(11-19(16)32)21-7-5-18(31)27(35-21)43-13-26-36-37-29(41-3)44-26/h4-9,11,24H,10,12-14H2,1-3H3,(H,39,40)/t24-/m1/s1
• InChIKey: DFUHRQYMQLCGEM-XMMPIXPASA-N
• XLogP: 5.84
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.63
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[2,5-difluoro-4-[5-fluoro-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (CID 166088054) is 2-[[2,5-difluoro-4-[5-fluoro-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[2,5-difluoro-4-[5-fluoro-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is COc1nnc(COc2nc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4COCC4(C)C)cc3F)ccc2F)s1.

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

The InChIKey is DFUHRQYMQLCGEM-XMMPIXPASA-N. The full InChI is InChI=1S/C30H26F3N5O5S/c1-30(2)14-42-12-24(30)38-23-9-15(28(39)40)4-6-22(23)34-25(38)10-16-8-20(33)17(11-19(16)32)21-7-5-18(31)27(35-21)43-13-26-36-37-29(41-3)44-26/h4-9,11,24H,10,12-14H2,1-3H3,(H,39,40)/t24-/m1/s1.

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

2-[[2,5-difluoro-4-[5-fluoro-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid has a molecular weight of 625.63 g/mol, XLogP of 5.84, 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-[5-fluoro-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166088054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).