2-[7-(4-cyano-3-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

C24H15F3N6O4 — CID 166505863

About 2-[7-(4-cyano-3-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

2-[7-(4-cyano-3-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 166505863) has the molecular formula C24H15F3N6O4 and a molecular weight of 508.42 g/mol. Its IUPAC name is 2-[7-(4-cyano-3-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[7-(4-cyano-3-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• PubChem CID: 166505863
• Molecular Formula: C24H15F3N6O4
• Molecular Weight: 508.42 g/mol
• Exact Mass: 508.11
• IUPAC Name: 2-[7-(4-cyano-3-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• SMILES: N#Cc1ccc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)cc1F
• InChI: InChI=1S/C24H15F3N6O4/c25-16-7-12(1-2-13(16)9-28)20-21-22(30-11-29-21)23(35)32(31-20)10-19(34)33(14-3-4-14)15-5-6-17-18(8-15)37-24(26,27)36-17/h1-2,5-8,11,14H,3-4,10H2,(H,29,30)
• InChIKey: IZSHPTNGRPUJAX-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 126.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.42
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-cyano-3-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?

The IUPAC name of 2-[7-(4-cyano-3-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (CID 166505863) is 2-[7-(4-cyano-3-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.

What is the SMILES notation for 2-[7-(4-cyano-3-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?

The canonical SMILES for 2-[7-(4-cyano-3-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is N#Cc1ccc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)cc1F.

What is the InChIKey of 2-[7-(4-cyano-3-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?

The InChIKey is IZSHPTNGRPUJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N6O4/c25-16-7-12(1-2-13(16)9-28)20-21-22(30-11-29-21)23(35)32(31-20)10-19(34)33(14-3-4-14)15-5-6-17-18(8-15)37-24(26,27)36-17/h1-2,5-8,11,14H,3-4,10H2,(H,29,30).

What are the key properties of 2-[7-(4-cyano-3-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?

2-[7-(4-cyano-3-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 508.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-cyano-3-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 166505863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).