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

C23H15F3N6O4 — CID 166505856

IUPAC2-[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
SMILESCCN(C(=O)Cn1nc(-c2cc(F)cc(C#N)c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H15F3N6O4/c1-2-31(15-3-4-16-17(8-15)36-23(25,26)35-16)18(33)10-32-22(34)21-20(28-11-29-21)19(30-32)13-5-12(9-27)6-14(24)7-13/h3-8,11H,2,10H2,1H3,(H,28,29)
InChIKeySIPVNZQDZWJAIH-UHFFFAOYSA-N
MW496.41 g/mol
LogP3.17
Rot. Bonds5

About 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

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 (PubChem CID 166505856) has the molecular formula C23H15F3N6O4 and a molecular weight of 496.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166505856
Molecular FormulaC23H15F3N6O4
Molecular Weight496.41 g/mol
Exact Mass496.11
IUPAC Name2-[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
SMILESCCN(C(=O)Cn1nc(-c2cc(F)cc(C#N)c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H15F3N6O4/c1-2-31(15-3-4-16-17(8-15)36-23(25,26)35-16)18(33)10-32-22(34)21-20(28-11-29-21)19(30-32)13-5-12(9-27)6-14(24)7-13/h3-8,11H,2,10H2,1H3,(H,28,29)
InChIKeySIPVNZQDZWJAIH-UHFFFAOYSA-N
XLogP3.17
TPSA126.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-[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-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-methyl-5-(trifluoromethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
CID 166505637
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
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-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
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-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-fluoro-5-(hydroxymethyl)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
CID 166505455

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C(=O)Cn1nc(-c2cc(F)cc(C#N)c2)c2nc[nH]c2c1=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 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?
The InChIKey is SIPVNZQDZWJAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6O4/c1-2-31(15-3-4-16-17(8-15)36-23(25,26)35-16)18(33)10-32-22(34)21-20(28-11-29-21)19(30-32)13-5-12(9-27)6-14(24)7-13/h3-8,11H,2,10H2,1H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 496.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166505856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).