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

C31H23ClF5N3O4 — CID 174242233

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

2-[[4-[6-[(4-chloro-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid (PubChem CID 174242233) has the molecular formula C31H23ClF5N3O4 and a molecular weight of 631.99 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid
• PubChem CID: 174242233
• Molecular Formula: C31H23ClF5N3O4
• Molecular Weight: 631.99 g/mol
• Exact Mass: 631.13
• IUPAC Name: 2-[[4-[6-[(4-chloro-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid
• SMILES: COC(C)Cn1c(Cc2cc(F)c(-c3cccc(OCc4cc(F)c(Cl)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
• InChI: InChI=1S/C31H23ClF5N3O4/c1-15(43-2)13-40-27-9-17(31(41)42)7-25(37)30(27)39-28(40)10-16-6-23(35)19(11-21(16)33)26-4-3-5-29(38-26)44-14-18-8-24(36)20(32)12-22(18)34/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,41,42)
• InChIKey: YFFKMKSNSZRPNX-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.99
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(4-chloro-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid (CID 174242233) is 2-[[4-[6-[(4-chloro-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[(4-chloro-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid is COC(C)Cn1c(Cc2cc(F)c(-c3cccc(OCc4cc(F)c(Cl)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.

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

The InChIKey is YFFKMKSNSZRPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF5N3O4/c1-15(43-2)13-40-27-9-17(31(41)42)7-25(37)30(27)39-28(40)10-16-6-23(35)19(11-21(16)33)26-4-3-5-29(38-26)44-14-18-8-24(36)20(32)12-22(18)34/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,41,42).

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

2-[[4-[6-[(4-chloro-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid has a molecular weight of 631.99 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174242233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).