2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(ethoxymethyl)-7-fluorobenzimidazole-5-carboxylic acid

C30H24F4N4O4 — CID 170070805

About 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(ethoxymethyl)-7-fluorobenzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(ethoxymethyl)-7-fluorobenzimidazole-5-carboxylic acid (PubChem CID 170070805) has the molecular formula C30H24F4N4O4 and a molecular weight of 580.54 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(ethoxymethyl)-7-fluorobenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(ethoxymethyl)-7-fluorobenzimidazole-5-carboxylic acid
• PubChem CID: 170070805
• Molecular Formula: C30H24F4N4O4
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.17
• IUPAC Name: 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(ethoxymethyl)-7-fluorobenzimidazole-5-carboxylic acid
• SMILES: CCOCn1c(Cc2cc(F)c(-c3ccnc(OCc4ccc(C)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
• InChI: InChI=1S/C30H24F4N4O4/c1-3-41-15-38-26-11-19(29(39)40)10-24(34)28(26)37-27(38)12-18-9-23(33)20(13-22(18)32)25-6-7-35-30(36-25)42-14-17-5-4-16(2)8-21(17)31/h4-11,13H,3,12,14-15H2,1-2H3,(H,39,40)
• InChIKey: WZKTVIPFPREORS-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(ethoxymethyl)-7-fluorobenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(ethoxymethyl)-7-fluorobenzimidazole-5-carboxylic acid (CID 170070805) is 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(ethoxymethyl)-7-fluorobenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(ethoxymethyl)-7-fluorobenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(ethoxymethyl)-7-fluorobenzimidazole-5-carboxylic acid is CCOCn1c(Cc2cc(F)c(-c3ccnc(OCc4ccc(C)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.

What is the InChIKey of 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(ethoxymethyl)-7-fluorobenzimidazole-5-carboxylic acid?

The InChIKey is WZKTVIPFPREORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N4O4/c1-3-41-15-38-26-11-19(29(39)40)10-24(34)28(26)37-27(38)12-18-9-23(33)20(13-22(18)32)25-6-7-35-30(36-25)42-14-17-5-4-16(2)8-21(17)31/h4-11,13H,3,12,14-15H2,1-2H3,(H,39,40).

What are the key properties of 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(ethoxymethyl)-7-fluorobenzimidazole-5-carboxylic acid?

2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(ethoxymethyl)-7-fluorobenzimidazole-5-carboxylic acid has a molecular weight of 580.54 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(ethoxymethyl)-7-fluorobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 170070805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).