2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C35H29F3N4O4 — CID 166087840

About 2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 166087840) has the molecular formula C35H29F3N4O4 and a molecular weight of 626.64 g/mol. Its IUPAC name is 2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 166087840
• Molecular Formula: C35H29F3N4O4
• Molecular Weight: 626.64 g/mol
• Exact Mass: 626.21
• IUPAC Name: 2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#CC5CNC5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C35H29F3N4O4/c1-45-12-11-42-32-15-23(35(43)44)9-10-31(32)40-33(42)16-25-14-29(38)26(17-28(25)37)30-3-2-4-34(41-30)46-20-24-8-7-21(13-27(24)36)5-6-22-18-39-19-22/h2-4,7-10,13-15,17,22,39H,11-12,16,18-20H2,1H3,(H,43,44)
• InChIKey: OSMKXSRWDIXIFW-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.64
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 166087840) is 2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#CC5CNC5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is OSMKXSRWDIXIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N4O4/c1-45-12-11-42-32-15-23(35(43)44)9-10-31(32)40-33(42)16-25-14-29(38)26(17-28(25)37)30-3-2-4-34(41-30)46-20-24-8-7-21(13-27(24)36)5-6-22-18-39-19-22/h2-4,7-10,13-15,17,22,39H,11-12,16,18-20H2,1H3,(H,43,44).

What are the key properties of 2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 626.64 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166087840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).