2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-methylphenyl)methoxy]pyridine

C32H35FN4O4 — CID 162737645

About 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-methylphenyl)methoxy]pyridine

2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-methylphenyl)methoxy]pyridine (PubChem CID 162737645) has the molecular formula C32H35FN4O4 and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-methylphenyl)methoxy]pyridine.

Molecular Properties

• Compound Name: 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-methylphenyl)methoxy]pyridine
• PubChem CID: 162737645
• Molecular Formula: C32H35FN4O4
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.26
• IUPAC Name: 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-methylphenyl)methoxy]pyridine
• SMILES: Cc1ccc(COc2ccccn2)c(F)c1.O=C(O)c1ccc2nc(CN3CCC4CC4C3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C19H23N3O3.C13H12FNO/c23-19(24)13-1-2-16-17(8-13)22(10-15-4-6-25-15)18(20-16)11-21-5-3-12-7-14(12)9-21;1-10-5-6-11(12(14)8-10)9-16-13-4-2-3-7-15-13/h1-2,8,12,14-15H,3-7,9-11H2,(H,23,24);2-8H,9H2,1H3
• InChIKey: CDYQXQIQXIVNAF-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-methylphenyl)methoxy]pyridine?

The IUPAC name of 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-methylphenyl)methoxy]pyridine (CID 162737645) is 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-methylphenyl)methoxy]pyridine.

What is the SMILES notation for 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-methylphenyl)methoxy]pyridine?

The canonical SMILES for 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-methylphenyl)methoxy]pyridine is Cc1ccc(COc2ccccn2)c(F)c1.O=C(O)c1ccc2nc(CN3CCC4CC4C3)n(CC3CCO3)c2c1.

What is the InChIKey of 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-methylphenyl)methoxy]pyridine?

The InChIKey is CDYQXQIQXIVNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C13H12FNO/c23-19(24)13-1-2-16-17(8-13)22(10-15-4-6-25-15)18(20-16)11-21-5-3-12-7-14(12)9-21;1-10-5-6-11(12(14)8-10)9-16-13-4-2-3-7-15-13/h1-2,8,12,14-15H,3-7,9-11H2,(H,23,24);2-8H,9H2,1H3.

What are the key properties of 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-methylphenyl)methoxy]pyridine?

2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-methylphenyl)methoxy]pyridine has a molecular weight of 558.65 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-methylphenyl)methoxy]pyridine is sourced from PubChem (CID 162737645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).