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

C30H24F4N4O4 — CID 156731488

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

2-[[2,3-difluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 156731488) has the molecular formula C30H24F4N4O4 and a molecular weight of 580.54 g/mol. Its IUPAC name is 2-[[2,3-difluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,3-difluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 156731488
• Molecular Formula: C30H24F4N4O4
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.17
• IUPAC Name: 2-[[2,3-difluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2ccc(-c3ncc(F)c(OCc4ccc(C)cc4F)n3)c(F)c2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C30H24F4N4O4/c1-16-3-4-19(21(31)11-16)15-42-29-22(32)14-35-28(37-29)20-7-5-17(26(33)27(20)34)13-25-36-23-8-6-18(30(39)40)12-24(23)38(25)9-10-41-2/h3-8,11-12,14H,9-10,13,15H2,1-2H3,(H,39,40)
• InChIKey: GLWQRCPMSOYSSQ-UHFFFAOYSA-N
• XLogP: 5.87
• 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	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2,3-difluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 156731488) is 2-[[2,3-difluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[2,3-difluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2ccc(-c3ncc(F)c(OCc4ccc(C)cc4F)n3)c(F)c2F)nc2ccc(C(=O)O)cc21.

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

The InChIKey is GLWQRCPMSOYSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N4O4/c1-16-3-4-19(21(31)11-16)15-42-29-22(32)14-35-28(37-29)20-7-5-17(26(33)27(20)34)13-25-36-23-8-6-18(30(39)40)12-24(23)38(25)9-10-41-2/h3-8,11-12,14H,9-10,13,15H2,1-2H3,(H,39,40).

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

2-[[2,3-difluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 580.54 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,3-difluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156731488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).