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

C28H21F3N6O2 — CID 25027078

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

4-[3-(methoxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-8-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile (PubChem CID 25027078) has the molecular formula C28H21F3N6O2 and a molecular weight of 530.51 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-8-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(methoxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-8-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
• PubChem CID: 25027078
• Molecular Formula: C28H21F3N6O2
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.17
• IUPAC Name: 4-[3-(methoxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-8-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
• SMILES: COCc1nnc2c(-c3ccccc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n12
• InChI: InChI=1S/C28H21F3N6O2/c1-17-21(12-13-22(33-17)28(29,30)31)15-36-27(38)25(20-10-8-18(14-32)9-11-20)24(19-6-4-3-5-7-19)26-35-34-23(16-39-2)37(26)36/h3-13H,15-16H2,1-2H3
• InChIKey: QZXKZNATUFGTFR-UHFFFAOYSA-N
• XLogP: 5.01
• 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	530.51
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[3-(methoxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-8-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile (CID 25027078) is 4-[3-(methoxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-8-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile.

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

The canonical SMILES for 4-[3-(methoxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-8-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile is COCc1nnc2c(-c3ccccc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n12.

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

The InChIKey is QZXKZNATUFGTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O2/c1-17-21(12-13-22(33-17)28(29,30)31)15-36-27(38)25(20-10-8-18(14-32)9-11-20)24(19-6-4-3-5-7-19)26-35-34-23(16-39-2)37(26)36/h3-13H,15-16H2,1-2H3.

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

4-[3-(methoxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-8-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile has a molecular weight of 530.51 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(methoxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-8-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile is sourced from PubChem (CID 25027078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).