2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide

C18H15F3N8O2 — CID 166097053

IUPAC2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide
SMILESCN(C)c1nn(CC(=O)Nc2ccc3nncn3n2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C18H15F3N8O2/c1-27(2)16-12-7-10(18(19,20)21)3-4-11(12)17(31)28(26-16)8-15(30)23-13-5-6-14-24-22-9-29(14)25-13/h3-7,9H,8H2,1-2H3,(H,23,25,30)
InChIKeyDYDFSGCLYIZSAQ-UHFFFAOYSA-N
MW432.37 g/mol
LogP1.56
Rot. Bonds4

About 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide

2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide (PubChem CID 166097053) has the molecular formula C18H15F3N8O2 and a molecular weight of 432.37 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide
PubChem CID166097053
Molecular FormulaC18H15F3N8O2
Molecular Weight432.37 g/mol
Exact Mass432.13
IUPAC Name2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide
SMILESCN(C)c1nn(CC(=O)Nc2ccc3nncn3n2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C18H15F3N8O2/c1-27(2)16-12-7-10(18(19,20)21)3-4-11(12)17(31)28(26-16)8-15(30)23-13-5-6-14-24-22-9-29(14)25-13/h3-7,9H,8H2,1-2H3,(H,23,25,30)
InChIKeyDYDFSGCLYIZSAQ-UHFFFAOYSA-N
XLogP1.56
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71550931
3-{6-[2-(2,4-Difluorophenyl)ethyl][1,2,4]triazolo[4,3-A]pyridin-3-Yl}-4-Methylbenzamide
CID 11632560
3-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 25054452
N-cyclopropyl-3-[3-(2,6-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-methylbenzamide
CID 25059579
N-cyclopropyl-3-fluoro-4-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)benzamide
CID 25060358
3-[3-(2-aminopropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 25060630
N-cyclopropyl-3-fluoro-4-methyl-5-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
CID 25060633
3-[3-(2-acetamidopropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 25060634
N-cyclopropyl-4-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
CID 25061132
7-[5-(Cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 25061133
3-(2-acetamido-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-methylbenzamide
CID 25129024
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46837263

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide?
The IUPAC name of 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide (CID 166097053) is 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide?
The canonical SMILES for 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide is CN(C)c1nn(CC(=O)Nc2ccc3nncn3n2)c(=O)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide?
The InChIKey is DYDFSGCLYIZSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N8O2/c1-27(2)16-12-7-10(18(19,20)21)3-4-11(12)17(31)28(26-16)8-15(30)23-13-5-6-14-24-22-9-29(14)25-13/h3-7,9H,8H2,1-2H3,(H,23,25,30).
What are the key properties of 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide?
2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide has a molecular weight of 432.37 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide is sourced from PubChem (CID 166097053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).