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

C26H24F3N5O5 — CID 166505386

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2-methylpropoxy)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-fluoro-5-(2-methylpropoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide (PubChem CID 166505386) has the molecular formula C26H24F3N5O5 and a molecular weight of 543.50 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2-methylpropoxy)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-fluoro-5-(2-methylpropoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
• PubChem CID: 166505386
• Molecular Formula: C26H24F3N5O5
• Molecular Weight: 543.50 g/mol
• Exact Mass: 543.17
• IUPAC Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2-methylpropoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
• SMILES: CCN(C(=O)Cn1nc(-c2cc(F)cc(OCC(C)C)c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C26H24F3N5O5/c1-4-33(17-5-6-19-20(10-17)39-26(28,29)38-19)21(35)11-34-25(36)24-23(30-13-31-24)22(32-34)15-7-16(27)9-18(8-15)37-12-14(2)3/h5-10,13-14H,4,11-12H2,1-3H3,(H,30,31)
• InChIKey: RLRBDDNCSXTPCW-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 111.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2-methylpropoxy)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-fluoro-5-(2-methylpropoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide (CID 166505386) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2-methylpropoxy)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-fluoro-5-(2-methylpropoxy)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-fluoro-5-(2-methylpropoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide is CCN(C(=O)Cn1nc(-c2cc(F)cc(OCC(C)C)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-fluoro-5-(2-methylpropoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide?

The InChIKey is RLRBDDNCSXTPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O5/c1-4-33(17-5-6-19-20(10-17)39-26(28,29)38-19)21(35)11-34-25(36)24-23(30-13-31-24)22(32-34)15-7-16(27)9-18(8-15)37-12-14(2)3/h5-10,13-14H,4,11-12H2,1-3H3,(H,30,31).

What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2-methylpropoxy)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-fluoro-5-(2-methylpropoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide has a molecular weight of 543.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-fluoro-5-(2-methylpropoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide is sourced from PubChem (CID 166505386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).