1-cyclopropyl-2-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]ethanone

C25H18F4N6O — CID 157211875

About 1-cyclopropyl-2-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]ethanone

1-cyclopropyl-2-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]ethanone (PubChem CID 157211875) has the molecular formula C25H18F4N6O and a molecular weight of 494.45 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]ethanone.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]ethanone
• PubChem CID: 157211875
• Molecular Formula: C25H18F4N6O
• Molecular Weight: 494.45 g/mol
• Exact Mass: 494.15
• IUPAC Name: 1-cyclopropyl-2-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]ethanone
• SMILES: Cn1cc2c(F)c(C(F)(F)c3nnc4ccc(-c5ccc(CC(=O)C6CC6)c(F)c5)nn34)ccc2n1
• InChI: InChI=1S/C25H18F4N6O/c1-34-12-16-20(32-34)7-6-17(23(16)27)25(28,29)24-31-30-22-9-8-19(33-35(22)24)15-5-4-14(18(26)10-15)11-21(36)13-2-3-13/h4-10,12-13H,2-3,11H2,1H3
• InChIKey: ARZFXTRAIGCQIK-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 77.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.45
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]ethanone?

The IUPAC name of 1-cyclopropyl-2-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]ethanone (CID 157211875) is 1-cyclopropyl-2-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]ethanone.

What is the SMILES notation for 1-cyclopropyl-2-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]ethanone?

The canonical SMILES for 1-cyclopropyl-2-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]ethanone is Cn1cc2c(F)c(C(F)(F)c3nnc4ccc(-c5ccc(CC(=O)C6CC6)c(F)c5)nn34)ccc2n1.

What is the InChIKey of 1-cyclopropyl-2-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]ethanone?

The InChIKey is ARZFXTRAIGCQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O/c1-34-12-16-20(32-34)7-6-17(23(16)27)25(28,29)24-31-30-22-9-8-19(33-35(22)24)15-5-4-14(18(26)10-15)11-21(36)13-2-3-13/h4-10,12-13H,2-3,11H2,1H3.

What are the key properties of 1-cyclopropyl-2-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]ethanone?

1-cyclopropyl-2-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]ethanone has a molecular weight of 494.45 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]ethanone is sourced from PubChem (CID 157211875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).