2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide

C17H14BrF2N5O2 — CID 162731916

IUPAC2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide
SMILESCC(C)c1nn(CC(=O)Nc2ncncc2F)c(=O)c2c(F)cc(Br)cc12
InChIInChI=1S/C17H14BrF2N5O2/c1-8(2)15-10-3-9(18)4-11(19)14(10)17(27)25(24-15)6-13(26)23-16-12(20)5-21-7-22-16/h3-5,7-8H,6H2,1-2H3,(H,21,22,23,26)
InChIKeyLAYKWFQUNFQMLM-UHFFFAOYSA-N
MW438.23 g/mol
LogP2.99
Rot. Bonds4

About 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide

2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide (PubChem CID 162731916) has the molecular formula C17H14BrF2N5O2 and a molecular weight of 438.23 g/mol. Its IUPAC name is 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide
PubChem CID162731916
Molecular FormulaC17H14BrF2N5O2
Molecular Weight438.23 g/mol
Exact Mass437.03
IUPAC Name2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide
SMILESCC(C)c1nn(CC(=O)Nc2ncncc2F)c(=O)c2c(F)cc(Br)cc12
InChIInChI=1S/C17H14BrF2N5O2/c1-8(2)15-10-3-9(18)4-11(19)14(10)17(27)25(24-15)6-13(26)23-16-12(20)5-21-7-22-16/h3-5,7-8H,6H2,1-2H3,(H,21,22,23,26)
InChIKeyLAYKWFQUNFQMLM-UHFFFAOYSA-N
XLogP2.99
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 162731803
2-[4-(3,5-difluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
CID 162432216
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide
CID 170318430
2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
CID 162731808
2-[4-(3-fluoro-5-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
CID 170369537
N-(5-fluoropyrimidin-4-yl)-2-[4-(3-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 170368141
2-[4-amino-5-(cyclopropylmethyliminomethyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
CID 170077984
2-[6-(2-hydroxypropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 162364047
2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide
CID 170368887
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-methoxy-3-methylcyclobutyl)acetamide
CID 166874409
N-(3,5-dimethylphenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847059
2-(2-cyclopropyl-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 172632646

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide?
The IUPAC name of 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide (CID 162731916) is 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide?
The canonical SMILES for 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide is CC(C)c1nn(CC(=O)Nc2ncncc2F)c(=O)c2c(F)cc(Br)cc12.
What is the InChIKey of 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide?
The InChIKey is LAYKWFQUNFQMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N5O2/c1-8(2)15-10-3-9(18)4-11(19)14(10)17(27)25(24-15)6-13(26)23-16-12(20)5-21-7-22-16/h3-5,7-8H,6H2,1-2H3,(H,21,22,23,26).
What are the key properties of 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide?
2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide has a molecular weight of 438.23 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide is sourced from PubChem (CID 162731916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).