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

C25H18F2N6O4 — CID 166505784

About 2-[7-(4-cyano-3-methylphenyl)-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-methylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 166505784) has the molecular formula C25H18F2N6O4 and a molecular weight of 504.45 g/mol. Its IUPAC name is 2-[7-(4-cyano-3-methylphenyl)-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-methylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• PubChem CID: 166505784
• Molecular Formula: C25H18F2N6O4
• Molecular Weight: 504.45 g/mol
• Exact Mass: 504.14
• IUPAC Name: 2-[7-(4-cyano-3-methylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• SMILES: Cc1cc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)ccc1C#N
• InChI: InChI=1S/C25H18F2N6O4/c1-13-8-14(2-3-15(13)10-28)21-22-23(30-12-29-22)24(35)32(31-21)11-20(34)33(16-4-5-16)17-6-7-18-19(9-17)37-25(26,27)36-18/h2-3,6-9,12,16H,4-5,11H2,1H3,(H,29,30)
• InChIKey: QHTXAWXGUCXFEL-UHFFFAOYSA-N
• XLogP: 3.48
• 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	504.45
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-cyano-3-methylphenyl)-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-methylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (CID 166505784) is 2-[7-(4-cyano-3-methylphenyl)-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-methylphenyl)-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-methylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is Cc1cc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)ccc1C#N.

What is the InChIKey of 2-[7-(4-cyano-3-methylphenyl)-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 QHTXAWXGUCXFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O4/c1-13-8-14(2-3-15(13)10-28)21-22-23(30-12-29-22)24(35)32(31-21)11-20(34)33(16-4-5-16)17-6-7-18-19(9-17)37-25(26,27)36-18/h2-3,6-9,12,16H,4-5,11H2,1H3,(H,29,30).

What are the key properties of 2-[7-(4-cyano-3-methylphenyl)-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-methylphenyl)-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 504.45 g/mol, XLogP of 3.48, 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-methylphenyl)-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 166505784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).