2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide

C15H9BrF3N5O2 — CID 162731791

IUPAC2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc(C(F)F)c2ccc(Br)cc2c1=O)Nc1ncc(F)cn1
InChIInChI=1S/C15H9BrF3N5O2/c16-7-1-2-9-10(3-7)14(26)24(23-12(9)13(18)19)6-11(25)22-15-20-4-8(17)5-21-15/h1-5,13H,6H2,(H,20,21,22,25)
InChIKeyKXJJJCSQMUIOTR-UHFFFAOYSA-N
MW428.17 g/mol
LogP2.66
Rot. Bonds4

About 2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide

2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (PubChem CID 162731791) has the molecular formula C15H9BrF3N5O2 and a molecular weight of 428.17 g/mol. Its IUPAC name is 2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
PubChem CID162731791
Molecular FormulaC15H9BrF3N5O2
Molecular Weight428.17 g/mol
Exact Mass426.99
IUPAC Name2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc(C(F)F)c2ccc(Br)cc2c1=O)Nc1ncc(F)cn1
InChIInChI=1S/C15H9BrF3N5O2/c16-7-1-2-9-10(3-7)14(26)24(23-12(9)13(18)19)6-11(25)22-15-20-4-8(17)5-21-15/h1-5,13H,6H2,(H,20,21,22,25)
InChIKeyKXJJJCSQMUIOTR-UHFFFAOYSA-N
XLogP2.66
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.17
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-[4-(5-bromopyrimidin-2-yl)piperazine-1-carbonyl]-4,5-difluorophenyl]methyl]-2H-phthalazin-1-one
CID 145956224
N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162731806
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162731985
N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162732110
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371837
2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide
CID 166480278
4-bromo-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 40150160
2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-4-oxo-phthalazin-1-yl]-N-(2-pyridyl)acetamide
CID 45140505
2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-4-oxo-phthalazin-1-yl]-N-(4-methyl-2-pyridyl)acetamide
CID 49776572
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)propanamide
CID 172448628
4-(3-Bromobenzoyl)-1-(5-fluoropyrimidin-2-yl)piperazin-2-one
CID 137966515
4-[[3-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 117955936

Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The IUPAC name of 2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (CID 162731791) is 2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is O=C(Cn1nc(C(F)F)c2ccc(Br)cc2c1=O)Nc1ncc(F)cn1.
What is the InChIKey of 2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The InChIKey is KXJJJCSQMUIOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N5O2/c16-7-1-2-9-10(3-7)14(26)24(23-12(9)13(18)19)6-11(25)22-15-20-4-8(17)5-21-15/h1-5,13H,6H2,(H,20,21,22,25).
What are the key properties of 2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide has a molecular weight of 428.17 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 162731791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).