8-(2,4-dimethoxypyrimidin-5-yl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C25H20F3N7O3 — CID 59716594

About 8-(2,4-dimethoxypyrimidin-5-yl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

8-(2,4-dimethoxypyrimidin-5-yl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59716594) has the molecular formula C25H20F3N7O3 and a molecular weight of 523.48 g/mol. Its IUPAC name is 8-(2,4-dimethoxypyrimidin-5-yl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

• Compound Name: 8-(2,4-dimethoxypyrimidin-5-yl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
• PubChem CID: 59716594
• Molecular Formula: C25H20F3N7O3
• Molecular Weight: 523.48 g/mol
• Exact Mass: 523.16
• IUPAC Name: 8-(2,4-dimethoxypyrimidin-5-yl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
• SMILES: COc1ncc(-c2c(-c3ccc(C)cc3)cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc23)c(OC)n1
• InChI: InChI=1S/C25H20F3N7O3/c1-14-4-7-16(8-5-14)17-12-31-35-21(20(17)18-11-30-23(38-3)32-22(18)37-2)33-34(24(35)36)13-15-6-9-19(29-10-15)25(26,27)28/h4-12H,13H2,1-3H3
• InChIKey: LCDNRQJAOSWWGH-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 109.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.48
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 8-(2,4-dimethoxypyrimidin-5-yl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 59716594) is 8-(2,4-dimethoxypyrimidin-5-yl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

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

The canonical SMILES for 8-(2,4-dimethoxypyrimidin-5-yl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is COc1ncc(-c2c(-c3ccc(C)cc3)cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc23)c(OC)n1.

What is the InChIKey of 8-(2,4-dimethoxypyrimidin-5-yl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?

The InChIKey is LCDNRQJAOSWWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O3/c1-14-4-7-16(8-5-14)17-12-31-35-21(20(17)18-11-30-23(38-3)32-22(18)37-2)33-34(24(35)36)13-15-6-9-19(29-10-15)25(26,27)28/h4-12H,13H2,1-3H3.

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

8-(2,4-dimethoxypyrimidin-5-yl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 523.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dimethoxypyrimidin-5-yl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59716594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).