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

C18H15F4N5O2 — CID 162363702

IUPAC2-[4-(2-fluoropropan-2-yl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide
SMILESCC(C)(F)c1nn(CC(=O)Nc2ccncn2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C18H15F4N5O2/c1-17(2,19)15-12-7-10(18(20,21)22)3-4-11(12)16(29)27(26-15)8-14(28)25-13-5-6-23-9-24-13/h3-7,9H,8H2,1-2H3,(H,23,24,25,28)
InChIKeyFFDUOEHAWWUCRP-UHFFFAOYSA-N
MW409.34 g/mol
LogP3.05
Rot. Bonds4

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

2-[4-(2-fluoropropan-2-yl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide (PubChem CID 162363702) has the molecular formula C18H15F4N5O2 and a molecular weight of 409.34 g/mol. Its IUPAC name is 2-[4-(2-fluoropropan-2-yl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide.

Molecular Properties

Compound Name2-[4-(2-fluoropropan-2-yl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide
PubChem CID162363702
Molecular FormulaC18H15F4N5O2
Molecular Weight409.34 g/mol
Exact Mass409.12
IUPAC Name2-[4-(2-fluoropropan-2-yl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide
SMILESCC(C)(F)c1nn(CC(=O)Nc2ccncn2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C18H15F4N5O2/c1-17(2,19)15-12-7-10(18(20,21)22)3-4-11(12)16(29)27(26-15)8-14(28)25-13-5-6-23-9-24-13/h3-7,9H,8H2,1-2H3,(H,23,24,25,28)
InChIKeyFFDUOEHAWWUCRP-UHFFFAOYSA-N
XLogP3.05
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2-fluoropropan-2-yl)-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-(2-fluoropropan-2-yl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide?
The IUPAC name of 2-[4-(2-fluoropropan-2-yl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide (CID 162363702) is 2-[4-(2-fluoropropan-2-yl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide.
What is the SMILES notation for 2-[4-(2-fluoropropan-2-yl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide?
The canonical SMILES for 2-[4-(2-fluoropropan-2-yl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide is CC(C)(F)c1nn(CC(=O)Nc2ccncn2)c(=O)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-[4-(2-fluoropropan-2-yl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide?
The InChIKey is FFDUOEHAWWUCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5O2/c1-17(2,19)15-12-7-10(18(20,21)22)3-4-11(12)16(29)27(26-15)8-14(28)25-13-5-6-23-9-24-13/h3-7,9H,8H2,1-2H3,(H,23,24,25,28).
What are the key properties of 2-[4-(2-fluoropropan-2-yl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide?
2-[4-(2-fluoropropan-2-yl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide has a molecular weight of 409.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoropropan-2-yl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-pyrimidin-4-ylacetamide is sourced from PubChem (CID 162363702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).