2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H23FN4O5 — CID 156856827

About 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 156856827) has the molecular formula C31H23FN4O5 and a molecular weight of 550.55 g/mol. Its IUPAC name is 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 156856827
• Molecular Formula: C31H23FN4O5
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.17
• IUPAC Name: 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(-c3ccc(Oc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3)n2)c(F)c1
• InChI: InChI=1S/C31H23FN4O5/c32-25-14-19(16-33)4-5-22(25)18-40-29-3-1-2-26(34-29)20-6-9-23(10-7-20)41-31-35-27-11-8-21(30(37)38)15-28(27)36(31)17-24-12-13-39-24/h1-11,14-15,24H,12-13,17-18H2,(H,37,38)/t24-/m0/s1
• InChIKey: RJESLTRWJLQWPA-DEOSSOPVSA-N
• XLogP: 5.97
• TPSA: 119.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 156856827) is 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(-c3ccc(Oc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3)n2)c(F)c1.

What is the InChIKey of 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is RJESLTRWJLQWPA-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H23FN4O5/c32-25-14-19(16-33)4-5-22(25)18-40-29-3-1-2-26(34-29)20-6-9-23(10-7-20)41-31-35-27-11-8-21(30(37)38)15-28(27)36(31)17-24-12-13-39-24/h1-11,14-15,24H,12-13,17-18H2,(H,37,38)/t24-/m0/s1.

What are the key properties of 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 550.55 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156856827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).