2-[7-[3-cyano-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide

C24H15F5N6O5 — CID 167260482

About 2-[7-[3-cyano-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide

2-[7-[3-cyano-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide (PubChem CID 167260482) has the molecular formula C24H15F5N6O5 and a molecular weight of 562.41 g/mol. Its IUPAC name is 2-[7-[3-cyano-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[7-[3-cyano-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
• PubChem CID: 167260482
• Molecular Formula: C24H15F5N6O5
• Molecular Weight: 562.41 g/mol
• Exact Mass: 562.10
• IUPAC Name: 2-[7-[3-cyano-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
• SMILES: CCN(C(=O)Cn1nc(-c2cc(C#N)cc(OC(F)(F)F)c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C24H15F5N6O5/c1-2-34(14-3-4-16-17(8-14)40-24(28,29)39-16)18(36)10-35-22(37)21-20(31-11-32-21)19(33-35)13-5-12(9-30)6-15(7-13)38-23(25,26)27/h3-8,11H,2,10H2,1H3,(H,31,32)
• InChIKey: YRSFMYQDDXJAFX-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 135.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.41
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[7-[3-cyano-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide (CID 167260482) is 2-[7-[3-cyano-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide.

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

The canonical SMILES for 2-[7-[3-cyano-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide is CCN(C(=O)Cn1nc(-c2cc(C#N)cc(OC(F)(F)F)c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2.

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

The InChIKey is YRSFMYQDDXJAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F5N6O5/c1-2-34(14-3-4-16-17(8-14)40-24(28,29)39-16)18(36)10-35-22(37)21-20(31-11-32-21)19(33-35)13-5-12(9-30)6-15(7-13)38-23(25,26)27/h3-8,11H,2,10H2,1H3,(H,31,32).

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

2-[7-[3-cyano-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide has a molecular weight of 562.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-cyano-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide is sourced from PubChem (CID 167260482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).