3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile

C22H17FN8 — CID 59320279

About 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile

3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile (PubChem CID 59320279) has the molecular formula C22H17FN8 and a molecular weight of 412.43 g/mol. Its IUPAC name is 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile
• PubChem CID: 59320279
• Molecular Formula: C22H17FN8
• Molecular Weight: 412.43 g/mol
• Exact Mass: 412.16
• IUPAC Name: 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile
• SMILES: Cc1ccc2nnc(C(F)c3ccc4ncc(-c5cnn(CCC#N)c5)cc4c3)n2n1
• InChI: InChI=1S/C22H17FN8/c1-14-3-6-20-27-28-22(31(20)29-14)21(23)15-4-5-19-16(9-15)10-17(11-25-19)18-12-26-30(13-18)8-2-7-24/h3-6,9-13,21H,2,8H2,1H3
• InChIKey: QELBOWFXLGZCPC-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 97.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.43
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile?

The IUPAC name of 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile (CID 59320279) is 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile.

What is the SMILES notation for 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile?

The canonical SMILES for 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile is Cc1ccc2nnc(C(F)c3ccc4ncc(-c5cnn(CCC#N)c5)cc4c3)n2n1.

What is the InChIKey of 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile?

The InChIKey is QELBOWFXLGZCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN8/c1-14-3-6-20-27-28-22(31(20)29-14)21(23)15-4-5-19-16(9-15)10-17(11-25-19)18-12-26-30(13-18)8-2-7-24/h3-6,9-13,21H,2,8H2,1H3.

What are the key properties of 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile?

3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 412.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 59320279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).