N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide

C18H15F4N5O2 — CID 162731806

IUPACN-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide
SMILESCC(C)c1nn(CC(=O)Nc2ncncc2F)c(=O)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H15F4N5O2/c1-9(2)15-11-4-3-10(18(20,21)22)5-12(11)17(29)27(26-15)7-14(28)25-16-13(19)6-23-8-24-16/h3-6,8-9H,7H2,1-2H3,(H,23,24,25,28)
InChIKeyYSLZXFXNGDZKFY-UHFFFAOYSA-N
MW409.34 g/mol
LogP3.11
Rot. Bonds4

About N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide

N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide (PubChem CID 162731806) has the molecular formula C18H15F4N5O2 and a molecular weight of 409.34 g/mol. Its IUPAC name is N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide
PubChem CID162731806
Molecular FormulaC18H15F4N5O2
Molecular Weight409.34 g/mol
Exact Mass409.12
IUPAC NameN-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide
SMILESCC(C)c1nn(CC(=O)Nc2ncncc2F)c(=O)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H15F4N5O2/c1-9(2)15-11-4-3-10(18(20,21)22)5-12(11)17(29)27(26-15)7-14(28)25-16-13(19)6-23-8-24-16/h3-6,8-9H,7H2,1-2H3,(H,23,24,25,28)
InChIKeyYSLZXFXNGDZKFY-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide?
The IUPAC name of N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide (CID 162731806) is N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide.
What is the SMILES notation for N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide?
The canonical SMILES for N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide is CC(C)c1nn(CC(=O)Nc2ncncc2F)c(=O)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide?
The InChIKey is YSLZXFXNGDZKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5O2/c1-9(2)15-11-4-3-10(18(20,21)22)5-12(11)17(29)27(26-15)7-14(28)25-16-13(19)6-23-8-24-16/h3-6,8-9H,7H2,1-2H3,(H,23,24,25,28).
What are the key properties of N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide?
N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide has a molecular weight of 409.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide is sourced from PubChem (CID 162731806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).