2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide

C17H12F3N5O3 — CID 162363992

IUPAC2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide
SMILESCC(=O)c1nn(CC(=O)Nc2ccncn2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C17H12F3N5O3/c1-9(26)15-12-6-10(17(18,19)20)2-3-11(12)16(28)25(24-15)7-14(27)23-13-4-5-21-8-22-13/h2-6,8H,7H2,1H3,(H,21,22,23,27)
InChIKeyPEYRJGWGAPIYKH-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.05
Rot. Bonds4

About 2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide

2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide (PubChem CID 162363992) has the molecular formula C17H12F3N5O3 and a molecular weight of 391.31 g/mol. Its IUPAC name is 2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide.

Molecular Properties

Compound Name2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide
PubChem CID162363992
Molecular FormulaC17H12F3N5O3
Molecular Weight391.31 g/mol
Exact Mass391.09
IUPAC Name2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide
SMILESCC(=O)c1nn(CC(=O)Nc2ccncn2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C17H12F3N5O3/c1-9(26)15-12-6-10(17(18,19)20)2-3-11(12)16(28)25(24-15)7-14(27)23-13-4-5-21-8-22-13/h2-6,8H,7H2,1H3,(H,21,22,23,27)
InChIKeyPEYRJGWGAPIYKH-UHFFFAOYSA-N
XLogP2.05
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide?
The IUPAC name of 2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide (CID 162363992) is 2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide.
What is the SMILES notation for 2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide?
The canonical SMILES for 2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide is CC(=O)c1nn(CC(=O)Nc2ccncn2)c(=O)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide?
The InChIKey is PEYRJGWGAPIYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O3/c1-9(26)15-12-6-10(17(18,19)20)2-3-11(12)16(28)25(24-15)7-14(27)23-13-4-5-21-8-22-13/h2-6,8H,7H2,1H3,(H,21,22,23,27).
What are the key properties of 2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide?
2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide has a molecular weight of 391.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide is sourced from PubChem (CID 162363992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).