2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C31H22F3N5O5 — CID 167259152

About 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 167259152) has the molecular formula C31H22F3N5O5 and a molecular weight of 601.54 g/mol. Its IUPAC name is 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 167259152
• Molecular Formula: C31H22F3N5O5
• Molecular Weight: 601.54 g/mol
• Exact Mass: 601.16
• IUPAC Name: 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(OCc2cc(Oc3cnc(Cc4nc5c(F)cc(C(=O)O)cc5n4CC4CCO4)c(F)c3)ccn2)c(F)c1
• InChI: InChI=1S/C31H22F3N5O5/c32-23-11-22(44-20-3-5-36-19(10-20)16-43-28-2-1-17(13-35)7-24(28)33)14-37-26(23)12-29-38-30-25(34)8-18(31(40)41)9-27(30)39(29)15-21-4-6-42-21/h1-3,5,7-11,14,21H,4,6,12,15-16H2,(H,40,41)
• InChIKey: WAEOCYJOUHZITQ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 132.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.54
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 167259152) is 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is N#Cc1ccc(OCc2cc(Oc3cnc(Cc4nc5c(F)cc(C(=O)O)cc5n4CC4CCO4)c(F)c3)ccn2)c(F)c1.

What is the InChIKey of 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is WAEOCYJOUHZITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N5O5/c32-23-11-22(44-20-3-5-36-19(10-20)16-43-28-2-1-17(13-35)7-24(28)33)14-37-26(23)12-29-38-30-25(34)8-18(31(40)41)9-27(30)39(29)15-21-4-6-42-21/h1-3,5,7-11,14,21H,4,6,12,15-16H2,(H,40,41).

What are the key properties of 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 601.54 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167259152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).