[5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[2-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone

C23H22ClF3N6O — CID 167594745

About [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[2-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone

[5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[2-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone (PubChem CID 167594745) has the molecular formula C23H22ClF3N6O and a molecular weight of 490.92 g/mol. Its IUPAC name is [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[2-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[2-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone
• PubChem CID: 167594745
• Molecular Formula: C23H22ClF3N6O
• Molecular Weight: 490.92 g/mol
• Exact Mass: 490.15
• IUPAC Name: [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[2-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone
• SMILES: C[C@@H]1C2CC(C2)N(C(=O)c2cc(Cl)ccc2-n2nccn2)C1CCc1ccc(C(F)(F)F)nn1
• InChI: InChI=1S/C23H22ClF3N6O/c1-13-14-10-17(11-14)32(19(13)6-3-16-4-7-21(31-30-16)23(25,26)27)22(34)18-12-15(24)2-5-20(18)33-28-8-9-29-33/h2,4-5,7-9,12-14,17,19H,3,6,10-11H2,1H3/t13-,14?,17?,19?/m1/s1
• InChIKey: IXERYHPOKKDUOE-UCKMNANRSA-N
• XLogP: 4.60
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.92
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[2-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone?

The IUPAC name of [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[2-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone (CID 167594745) is [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[2-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone.

What is the SMILES notation for [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[2-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone?

The canonical SMILES for [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[2-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone is C[C@@H]1C2CC(C2)N(C(=O)c2cc(Cl)ccc2-n2nccn2)C1CCc1ccc(C(F)(F)F)nn1.

What is the InChIKey of [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[2-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone?

The InChIKey is IXERYHPOKKDUOE-UCKMNANRSA-N. The full InChI is InChI=1S/C23H22ClF3N6O/c1-13-14-10-17(11-14)32(19(13)6-3-16-4-7-21(31-30-16)23(25,26)27)22(34)18-12-15(24)2-5-20(18)33-28-8-9-29-33/h2,4-5,7-9,12-14,17,19H,3,6,10-11H2,1H3/t13-,14?,17?,19?/m1/s1.

What are the key properties of [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[2-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone?

[5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[2-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone has a molecular weight of 490.92 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[2-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone is sourced from PubChem (CID 167594745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).