4-[7-(4-chlorophenyl)-3-(methoxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile

C27H18ClF3N6O2 — CID 25024130

About 4-[7-(4-chlorophenyl)-3-(methoxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile

4-[7-(4-chlorophenyl)-3-(methoxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile (PubChem CID 25024130) has the molecular formula C27H18ClF3N6O2 and a molecular weight of 550.93 g/mol. Its IUPAC name is 4-[7-(4-chlorophenyl)-3-(methoxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[7-(4-chlorophenyl)-3-(methoxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile
• PubChem CID: 25024130
• Molecular Formula: C27H18ClF3N6O2
• Molecular Weight: 550.93 g/mol
• Exact Mass: 550.11
• IUPAC Name: 4-[7-(4-chlorophenyl)-3-(methoxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile
• SMILES: COCc1nnc2c(-c3ccc(C#N)cc3)c(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(C(F)(F)F)cn3)n12
• InChI: InChI=1S/C27H18ClF3N6O2/c1-39-15-22-34-35-25-23(17-4-2-16(12-32)3-5-17)24(18-6-9-20(28)10-7-18)26(38)36(37(22)25)14-21-11-8-19(13-33-21)27(29,30)31/h2-11,13H,14-15H2,1H3
• InChIKey: NUWBEPXXVUBOJK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 98.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.93
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-chlorophenyl)-3-(methoxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile?

The IUPAC name of 4-[7-(4-chlorophenyl)-3-(methoxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile (CID 25024130) is 4-[7-(4-chlorophenyl)-3-(methoxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile.

What is the SMILES notation for 4-[7-(4-chlorophenyl)-3-(methoxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile?

The canonical SMILES for 4-[7-(4-chlorophenyl)-3-(methoxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile is COCc1nnc2c(-c3ccc(C#N)cc3)c(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(C(F)(F)F)cn3)n12.

What is the InChIKey of 4-[7-(4-chlorophenyl)-3-(methoxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile?

The InChIKey is NUWBEPXXVUBOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF3N6O2/c1-39-15-22-34-35-25-23(17-4-2-16(12-32)3-5-17)24(18-6-9-20(28)10-7-18)26(38)36(37(22)25)14-21-11-8-19(13-33-21)27(29,30)31/h2-11,13H,14-15H2,1H3.

What are the key properties of 4-[7-(4-chlorophenyl)-3-(methoxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile?

4-[7-(4-chlorophenyl)-3-(methoxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile has a molecular weight of 550.93 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(4-chlorophenyl)-3-(methoxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile is sourced from PubChem (CID 25024130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).