2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide

C15H8BrF4N5O3 — CID 162731808

IUPAC2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
SMILESO=C(Cn1nc(OC(F)(F)F)c2cc(Br)ccc2c1=O)Nc1ncncc1F
InChIInChI=1S/C15H8BrF4N5O3/c16-7-1-2-8-9(3-7)13(28-15(18,19)20)24-25(14(8)27)5-11(26)23-12-10(17)4-21-6-22-12/h1-4,6H,5H2,(H,21,22,23,26)
InChIKeyQCUVZBHQAYNTJW-UHFFFAOYSA-N
MW462.16 g/mol
LogP2.63
Rot. Bonds4

About 2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide

2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide (PubChem CID 162731808) has the molecular formula C15H8BrF4N5O3 and a molecular weight of 462.16 g/mol. Its IUPAC name is 2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
PubChem CID162731808
Molecular FormulaC15H8BrF4N5O3
Molecular Weight462.16 g/mol
Exact Mass460.97
IUPAC Name2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
SMILESO=C(Cn1nc(OC(F)(F)F)c2cc(Br)ccc2c1=O)Nc1ncncc1F
InChIInChI=1S/C15H8BrF4N5O3/c16-7-1-2-8-9(3-7)13(28-15(18,19)20)24-25(14(8)27)5-11(26)23-12-10(17)4-21-6-22-12/h1-4,6H,5H2,(H,21,22,23,26)
InChIKeyQCUVZBHQAYNTJW-UHFFFAOYSA-N
XLogP2.63
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.16
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide?
The IUPAC name of 2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide (CID 162731808) is 2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide.
What is the SMILES notation for 2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide?
The canonical SMILES for 2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide is O=C(Cn1nc(OC(F)(F)F)c2cc(Br)ccc2c1=O)Nc1ncncc1F.
What is the InChIKey of 2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide?
The InChIKey is QCUVZBHQAYNTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF4N5O3/c16-7-1-2-8-9(3-7)13(28-15(18,19)20)24-25(14(8)27)5-11(26)23-12-10(17)4-21-6-22-12/h1-4,6H,5H2,(H,21,22,23,26).
What are the key properties of 2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide?
2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide has a molecular weight of 462.16 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide is sourced from PubChem (CID 162731808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).