N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide

C24H18F5N5O4 — CID 166505637

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide (PubChem CID 166505637) has the molecular formula C24H18F5N5O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
• PubChem CID: 166505637
• Molecular Formula: C24H18F5N5O4
• Molecular Weight: 535.43 g/mol
• Exact Mass: 535.13
• IUPAC Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
• SMILES: CCN(C(=O)Cn1nc(-c2cc(C)cc(C(F)(F)F)c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C24H18F5N5O4/c1-3-33(15-4-5-16-17(9-15)38-24(28,29)37-16)18(35)10-34-22(36)21-20(30-11-31-21)19(32-34)13-6-12(2)7-14(8-13)23(25,26)27/h4-9,11H,3,10H2,1-2H3,(H,30,31)
• InChIKey: QPOATPFKOOQEPY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 102.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide (CID 166505637) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide.

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

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

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

The InChIKey is QPOATPFKOOQEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N5O4/c1-3-33(15-4-5-16-17(9-15)38-24(28,29)37-16)18(35)10-34-22(36)21-20(30-11-31-21)19(32-34)13-6-12(2)7-14(8-13)23(25,26)27/h4-9,11H,3,10H2,1-2H3,(H,30,31).

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

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide has a molecular weight of 535.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide is sourced from PubChem (CID 166505637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).