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

C26H19F2N5O4 — CID 166505503

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-(7-naphthalen-2-yl-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl)acetamide
SMILESCCN(C(=O)Cn1nc(-c2ccc3ccccc3c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C26H19F2N5O4/c1-2-32(18-9-10-19-20(12-18)37-26(27,28)36-19)21(34)13-33-25(35)24-23(29-14-30-24)22(31-33)17-8-7-15-5-3-4-6-16(15)11-17/h3-12,14H,2,13H2,1H3,(H,29,30)
InChIKeyHWGFCAIWUMHNFM-UHFFFAOYSA-N
MW503.47 g/mol
LogP4.31
Rot. Bonds5

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

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-(7-naphthalen-2-yl-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl)acetamide (PubChem CID 166505503) has the molecular formula C26H19F2N5O4 and a molecular weight of 503.47 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-(7-naphthalen-2-yl-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-(7-naphthalen-2-yl-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl)acetamide
PubChem CID166505503
Molecular FormulaC26H19F2N5O4
Molecular Weight503.47 g/mol
Exact Mass503.14
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-(7-naphthalen-2-yl-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl)acetamide
SMILESCCN(C(=O)Cn1nc(-c2ccc3ccccc3c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C26H19F2N5O4/c1-2-32(18-9-10-19-20(12-18)37-26(27,28)36-19)21(34)13-33-25(35)24-23(29-14-30-24)22(31-33)17-8-7-15-5-3-4-6-16(15)11-17/h3-12,14H,2,13H2,1H3,(H,29,30)
InChIKeyHWGFCAIWUMHNFM-UHFFFAOYSA-N
XLogP4.31
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[7-(3-chloro-4-hydroxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
CID 166505741
2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
CID 166505634
2-[7-(4-cyano-3-methylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
CID 166505770
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[4-oxo-7-(2-oxo-1,3-dihydroindol-6-yl)-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
CID 166505736
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
2-[7-[3-chloro-5-(hydroxymethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
CID 166505363
2-[7-(3-cyano-5-fluorophenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
CID 166505856
2-[7-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethylacetamide
CID 166505539
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
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-[7-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
CID 166505775
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
N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-(3,5-dimethylphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
CID 166505376

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-(7-naphthalen-2-yl-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-naphthalen-2-yl-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl)acetamide (CID 166505503) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-(7-naphthalen-2-yl-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-naphthalen-2-yl-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-naphthalen-2-yl-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl)acetamide is CCN(C(=O)Cn1nc(-c2ccc3ccccc3c2)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-naphthalen-2-yl-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl)acetamide?
The InChIKey is HWGFCAIWUMHNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O4/c1-2-32(18-9-10-19-20(12-18)37-26(27,28)36-19)21(34)13-33-25(35)24-23(29-14-30-24)22(31-33)17-8-7-15-5-3-4-6-16(15)11-17/h3-12,14H,2,13H2,1H3,(H,29,30).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-(7-naphthalen-2-yl-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl)acetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-ethyl-2-(7-naphthalen-2-yl-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl)acetamide has a molecular weight of 503.47 g/mol, XLogP of 4.31, 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-naphthalen-2-yl-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl)acetamide is sourced from PubChem (CID 166505503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).