2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide

C16H8BrF3N6O2 — CID 162731973

IUPAC2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide
SMILESN#Cc1cnc(NC(=O)Cn2nc(C(F)F)c3c(F)c(Br)ccc3c2=O)nc1
InChIInChI=1S/C16H8BrF3N6O2/c17-9-2-1-8-11(12(9)18)13(14(19)20)25-26(15(8)28)6-10(27)24-16-22-4-7(3-21)5-23-16/h1-2,4-5,14H,6H2,(H,22,23,24,27)
InChIKeyYAQYYQBDRGUADK-UHFFFAOYSA-N
MW453.18 g/mol
LogP2.54
Rot. Bonds4

About 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide

2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide (PubChem CID 162731973) has the molecular formula C16H8BrF3N6O2 and a molecular weight of 453.18 g/mol. Its IUPAC name is 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide
PubChem CID162731973
Molecular FormulaC16H8BrF3N6O2
Molecular Weight453.18 g/mol
Exact Mass451.98
IUPAC Name2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide
SMILESN#Cc1cnc(NC(=O)Cn2nc(C(F)F)c3c(F)c(Br)ccc3c2=O)nc1
InChIInChI=1S/C16H8BrF3N6O2/c17-9-2-1-8-11(12(9)18)13(14(19)20)25-26(15(8)28)6-10(27)24-16-22-4-7(3-21)5-23-16/h1-2,4-5,14H,6H2,(H,22,23,24,27)
InChIKeyYAQYYQBDRGUADK-UHFFFAOYSA-N
XLogP2.54
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.18
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid
CID 162732125
2-[6-bromo-5-fluoro-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162732024
2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170369679
2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide
CID 169151515
2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide
CID 170369644
2-[6-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162731842
2-(2-cyclopropyl-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 172632646
2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid
CID 162732121
2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide
CID 170369657
2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170368738
2-[5-oxo-8-propan-2-yl-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-6-yl]-N-pyrimidin-2-ylacetamide
CID 176648399

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide?
The IUPAC name of 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide (CID 162731973) is 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide is N#Cc1cnc(NC(=O)Cn2nc(C(F)F)c3c(F)c(Br)ccc3c2=O)nc1.
What is the InChIKey of 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide?
The InChIKey is YAQYYQBDRGUADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF3N6O2/c17-9-2-1-8-11(12(9)18)13(14(19)20)25-26(15(8)28)6-10(27)24-16-22-4-7(3-21)5-23-16/h1-2,4-5,14H,6H2,(H,22,23,24,27).
What are the key properties of 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide?
2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide has a molecular weight of 453.18 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide is sourced from PubChem (CID 162731973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).