2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-2-oxabicyclo[3.1.1]heptan-4-yl]benzimidazole-5-carboxylic acid

C33H25ClF3N3O4 — CID 166089270

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-2-oxabicyclo[3.1.1]heptan-4-yl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-2-oxabicyclo[3.1.1]heptan-4-yl]benzimidazole-5-carboxylic acid (PubChem CID 166089270) has the molecular formula C33H25ClF3N3O4 and a molecular weight of 620.03 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-2-oxabicyclo[3.1.1]heptan-4-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-2-oxabicyclo[3.1.1]heptan-4-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 166089270
• Molecular Formula: C33H25ClF3N3O4
• Molecular Weight: 620.03 g/mol
• Exact Mass: 619.15
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-2-oxabicyclo[3.1.1]heptan-4-yl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3F)n([C@@H]3COC4CC3C4)c2c1
• InChI: InChI=1S/C33H25ClF3N3O4/c34-21-6-4-18(24(35)13-21)15-44-32-3-1-2-27(39-32)23-14-25(36)19(10-26(23)37)12-31-38-28-7-5-17(33(41)42)11-29(28)40(31)30-16-43-22-8-20(30)9-22/h1-7,10-11,13-14,20,22,30H,8-9,12,15-16H2,(H,41,42)/t20?,22?,30-/m1/s1
• InChIKey: RYUGPSIMOFAKFY-QNGNIAIQSA-N
• XLogP: 7.39
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.03
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-2-oxabicyclo[3.1.1]heptan-4-yl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-2-oxabicyclo[3.1.1]heptan-4-yl]benzimidazole-5-carboxylic acid (CID 166089270) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-2-oxabicyclo[3.1.1]heptan-4-yl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-2-oxabicyclo[3.1.1]heptan-4-yl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-2-oxabicyclo[3.1.1]heptan-4-yl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3F)n([C@@H]3COC4CC3C4)c2c1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-2-oxabicyclo[3.1.1]heptan-4-yl]benzimidazole-5-carboxylic acid?

The InChIKey is RYUGPSIMOFAKFY-QNGNIAIQSA-N. The full InChI is InChI=1S/C33H25ClF3N3O4/c34-21-6-4-18(24(35)13-21)15-44-32-3-1-2-27(39-32)23-14-25(36)19(10-26(23)37)12-31-38-28-7-5-17(33(41)42)11-29(28)40(31)30-16-43-22-8-20(30)9-22/h1-7,10-11,13-14,20,22,30H,8-9,12,15-16H2,(H,41,42)/t20?,22?,30-/m1/s1.

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-2-oxabicyclo[3.1.1]heptan-4-yl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-2-oxabicyclo[3.1.1]heptan-4-yl]benzimidazole-5-carboxylic acid has a molecular weight of 620.03 g/mol, XLogP of 7.39, 8 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-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-2-oxabicyclo[3.1.1]heptan-4-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).