1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone

C22H17F2N7O — CID 88920277

About 1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone

1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone (PubChem CID 88920277) has the molecular formula C22H17F2N7O and a molecular weight of 433.42 g/mol. Its IUPAC name is 1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone
• PubChem CID: 88920277
• Molecular Formula: C22H17F2N7O
• Molecular Weight: 433.42 g/mol
• Exact Mass: 433.15
• IUPAC Name: 1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone
• SMILES: CC(=O)c1ccc2nnc(C(C)c3c(F)cc4ncc(-c5cnn(C)c5)cc4c3F)n2n1
• InChI: InChI=1S/C22H17F2N7O/c1-11(22-28-27-19-5-4-17(12(2)32)29-31(19)22)20-16(23)7-18-15(21(20)24)6-13(8-25-18)14-9-26-30(3)10-14/h4-11H,1-3H3
• InChIKey: FCRAJFWDUOJIFO-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 90.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.42
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone?

The IUPAC name of 1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone (CID 88920277) is 1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone.

What is the SMILES notation for 1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone?

The canonical SMILES for 1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone is CC(=O)c1ccc2nnc(C(C)c3c(F)cc4ncc(-c5cnn(C)c5)cc4c3F)n2n1.

What is the InChIKey of 1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone?

The InChIKey is FCRAJFWDUOJIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N7O/c1-11(22-28-27-19-5-4-17(12(2)32)29-31(19)22)20-16(23)7-18-15(21(20)24)6-13(8-25-18)14-9-26-30(3)10-14/h4-11H,1-3H3.

What are the key properties of 1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone?

1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone has a molecular weight of 433.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone is sourced from PubChem (CID 88920277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).