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

C34H30F2N4O6S — CID 174242116

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

2-[[2,5-difluoro-4-[6-[(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 174242116) has the molecular formula C34H30F2N4O6S and a molecular weight of 660.70 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-(oxetan-2-ylmethyl)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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 174242116
• Molecular Formula: C34H30F2N4O6S
• Molecular Weight: 660.70 g/mol
• Exact Mass: 660.19
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: CS(=O)(=O)N1Cc2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)cc4F)n3)cc2C1
• InChI: InChI=1S/C34H30F2N4O6S/c1-47(43,44)39-16-22-6-5-20(11-24(22)17-39)19-46-33-4-2-3-29(38-33)26-15-27(35)23(12-28(26)36)14-32-37-30-8-7-21(34(41)42)13-31(30)40(32)18-25-9-10-45-25/h2-8,11-13,15,25H,9-10,14,16-19H2,1H3,(H,41,42)
• InChIKey: NYVDGFVYNZETFK-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 123.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.70
LogP ≤ 5	5.31
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-(oxetan-2-ylmethyl)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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 174242116) is 2-[[2,5-difluoro-4-[6-[(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)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-(oxetan-2-ylmethyl)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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is CS(=O)(=O)N1Cc2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)cc4F)n3)cc2C1.

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

The InChIKey is NYVDGFVYNZETFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N4O6S/c1-47(43,44)39-16-22-6-5-20(11-24(22)17-39)19-46-33-4-2-3-29(38-33)26-15-27(35)23(12-28(26)36)14-32-37-30-8-7-21(34(41)42)13-31(30)40(32)18-25-9-10-45-25/h2-8,11-13,15,25H,9-10,14,16-19H2,1H3,(H,41,42).

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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[2,5-difluoro-4-[6-[(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 660.70 g/mol, XLogP of 5.31, 10 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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174242116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).