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

C36H34F2N4O6S — CID 166089509

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

2-[[2,5-difluoro-4-[6-[(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (PubChem CID 166089509) has the molecular formula C36H34F2N4O6S and a molecular weight of 688.75 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[(2-methylsulfonyl-1,3-dihydroisoindol-5-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-[6-[(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 166089509
• Molecular Formula: C36H34F2N4O6S
• Molecular Weight: 688.75 g/mol
• Exact Mass: 688.22
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• SMILES: CC1(C)COC[C@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc5c(c4)CN(S(C)(=O)=O)C5)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C36H34F2N4O6S/c1-36(2)20-47-19-32(36)42-31-13-22(35(43)44)9-10-30(31)39-33(42)14-24-12-28(38)26(15-27(24)37)29-5-4-6-34(40-29)48-18-21-7-8-23-16-41(49(3,45)46)17-25(23)11-21/h4-13,15,32H,14,16-20H2,1-3H3,(H,43,44)/t32-/m1/s1
• InChIKey: IRIAHLYYHMKLIK-JGCGQSQUSA-N
• XLogP: 6.12
• TPSA: 123.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.75
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[(2-methylsulfonyl-1,3-dihydroisoindol-5-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-[6-[(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (CID 166089509) is 2-[[2,5-difluoro-4-[6-[(2-methylsulfonyl-1,3-dihydroisoindol-5-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-[6-[(2-methylsulfonyl-1,3-dihydroisoindol-5-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-[6-[(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is CC1(C)COC[C@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc5c(c4)CN(S(C)(=O)=O)C5)n3)cc2F)nc2ccc(C(=O)O)cc21.

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

The InChIKey is IRIAHLYYHMKLIK-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H34F2N4O6S/c1-36(2)20-47-19-32(36)42-31-13-22(35(43)44)9-10-30(31)39-33(42)14-24-12-28(38)26(15-27(24)37)29-5-4-6-34(40-29)48-18-21-7-8-23-16-41(49(3,45)46)17-25(23)11-21/h4-13,15,32H,14,16-20H2,1-3H3,(H,43,44)/t32-/m1/s1.

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

2-[[2,5-difluoro-4-[6-[(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid has a molecular weight of 688.75 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).