2-[[4-[6-[(6-chloro-4-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C30H24ClF3N4O5 — CID 166089649

About 2-[[4-[6-[(6-chloro-4-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(6-chloro-4-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 166089649) has the molecular formula C30H24ClF3N4O5 and a molecular weight of 612.99 g/mol. Its IUPAC name is 2-[[4-[6-[(6-chloro-4-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(6-chloro-4-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 166089649
• Molecular Formula: C30H24ClF3N4O5
• Molecular Weight: 612.99 g/mol
• Exact Mass: 612.14
• IUPAC Name: 2-[[4-[6-[(6-chloro-4-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4cnc(Cl)cc4OC)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
• InChI: InChI=1S/C30H24ClF3N4O5/c1-41-7-6-38-24-10-17(30(39)40)9-22(34)29(24)37-27(38)11-16-8-21(33)19(12-20(16)32)23-4-3-5-28(36-23)43-15-18-14-35-26(31)13-25(18)42-2/h3-5,8-10,12-14H,6-7,11,15H2,1-2H3,(H,39,40)
• InChIKey: QMPJXRHYTKEZJB-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 108.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.99
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(6-chloro-4-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(6-chloro-4-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 166089649) is 2-[[4-[6-[(6-chloro-4-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(6-chloro-4-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(6-chloro-4-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4cnc(Cl)cc4OC)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[6-[(6-chloro-4-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is QMPJXRHYTKEZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF3N4O5/c1-41-7-6-38-24-10-17(30(39)40)9-22(34)29(24)37-27(38)11-16-8-21(33)19(12-20(16)32)23-4-3-5-28(36-23)43-15-18-14-35-26(31)13-25(18)42-2/h3-5,8-10,12-14H,6-7,11,15H2,1-2H3,(H,39,40).

What are the key properties of 2-[[4-[6-[(6-chloro-4-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(6-chloro-4-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 612.99 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(6-chloro-4-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).