2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H31FN4O5 — CID 166020640

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166020640) has the molecular formula C33H31FN4O5 and a molecular weight of 582.63 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166020640
• Molecular Formula: C33H31FN4O5
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.23
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(C34CCC(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)(CC3)OC4)n2)c(F)c1
• InChI: InChI=1S/C33H31FN4O5/c34-25-14-21(17-35)4-5-23(25)19-42-30-3-1-2-28(37-30)32-9-11-33(12-10-32,43-20-32)16-29-36-26-7-6-22(31(39)40)15-27(26)38(29)18-24-8-13-41-24/h1-7,14-15,24H,8-13,16,18-20H2,(H,39,40)/t24-,32?,33?/m0/s1
• InChIKey: MJASKEVZRRUSCC-GVQWJHMNSA-N
• XLogP: 5.33
• TPSA: 119.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	5.33
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]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166020640) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-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]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(C34CCC(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)(CC3)OC4)n2)c(F)c1.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is MJASKEVZRRUSCC-GVQWJHMNSA-N. The full InChI is InChI=1S/C33H31FN4O5/c34-25-14-21(17-35)4-5-23(25)19-42-30-3-1-2-28(37-30)32-9-11-33(12-10-32,43-20-32)16-29-36-26-7-6-22(31(39)40)15-27(26)38(29)18-24-8-13-41-24/h1-7,14-15,24H,8-13,16,18-20H2,(H,39,40)/t24-,32?,33?/m0/s1.

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 582.63 g/mol, XLogP of 5.33, 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]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166020640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).