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

C31H32ClFN4O4 — CID 162737978

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

2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]pyridine (PubChem CID 162737978) has the molecular formula C31H32ClFN4O4 and a molecular weight of 579.07 g/mol. Its IUPAC name is 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]pyridine.

Molecular Properties

• Compound Name: 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]pyridine
• PubChem CID: 162737978
• Molecular Formula: C31H32ClFN4O4
• Molecular Weight: 579.07 g/mol
• Exact Mass: 578.21
• IUPAC Name: 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]pyridine
• SMILES: Fc1cc(Cl)ccc1COc1ccccn1.O=C(O)c1ccc2nc(CN3CCC4CC4C3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C19H23N3O3.C12H9ClFNO/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;13-10-5-4-9(11(14)7-10)8-16-12-3-1-2-6-15-12/h1-2,8,12,14-15H,3-7,9-11H2,(H,23,24);1-7H,8H2
• InChIKey: VAPREFGTUXSVES-UHFFFAOYSA-N
• XLogP: 5.82
• 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	579.07
LogP ≤ 5	5.82
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-[(4-chloro-2-fluorophenyl)methoxy]pyridine?

The IUPAC name of 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]pyridine (CID 162737978) is 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)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-[(4-chloro-2-fluorophenyl)methoxy]pyridine?

The canonical SMILES for 2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]pyridine is Fc1cc(Cl)ccc1COc1ccccn1.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-[(4-chloro-2-fluorophenyl)methoxy]pyridine?

The InChIKey is VAPREFGTUXSVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C12H9ClFNO/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;13-10-5-4-9(11(14)7-10)8-16-12-3-1-2-6-15-12/h1-2,8,12,14-15H,3-7,9-11H2,(H,23,24);1-7H,8H2.

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

2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]pyridine has a molecular weight of 579.07 g/mol, XLogP of 5.82, 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-[(4-chloro-2-fluorophenyl)methoxy]pyridine is sourced from PubChem (CID 162737978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).