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

C15H8BrClF3N5O2 — CID 162731807

IUPAC2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-chloropyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc(C(F)F)c2c(F)c(Br)ccc2c1=O)Nc1ncc(Cl)cn1
InChIInChI=1S/C15H8BrClF3N5O2/c16-8-2-1-7-10(11(8)18)12(13(19)20)24-25(14(7)27)5-9(26)23-15-21-3-6(17)4-22-15/h1-4,13H,5H2,(H,21,22,23,26)
InChIKeyCWHOLXZYUDQWRN-UHFFFAOYSA-N
MW462.61 g/mol
LogP3.32
Rot. Bonds4

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

2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-chloropyrimidin-2-yl)acetamide (PubChem CID 162731807) has the molecular formula C15H8BrClF3N5O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-chloropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-chloropyrimidin-2-yl)acetamide
PubChem CID162731807
Molecular FormulaC15H8BrClF3N5O2
Molecular Weight462.61 g/mol
Exact Mass460.95
IUPAC Name2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-chloropyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc(C(F)F)c2c(F)c(Br)ccc2c1=O)Nc1ncc(Cl)cn1
InChIInChI=1S/C15H8BrClF3N5O2/c16-8-2-1-7-10(11(8)18)12(13(19)20)24-25(14(7)27)5-9(26)23-15-21-3-6(17)4-22-15/h1-4,13H,5H2,(H,21,22,23,26)
InChIKeyCWHOLXZYUDQWRN-UHFFFAOYSA-N
XLogP3.32
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 53.32
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-(5-fluoropyrimidin-2-yl)acetamide
CID 162731985
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
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-2-yl)propanamide
CID 172448628
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)propanamide
CID 162432198
2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162731783
2-[6-bromo-4-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
CID 162731790
2-[7-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162731791
2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide
CID 162731802
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 162731803
2-[7-bromo-4-(2-fluoroethyl)-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide
CID 162731805
2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
CID 162731808

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-chloropyrimidin-2-yl)acetamide?
The IUPAC name of 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-chloropyrimidin-2-yl)acetamide (CID 162731807) is 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-chloropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-chloropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-chloropyrimidin-2-yl)acetamide is O=C(Cn1nc(C(F)F)c2c(F)c(Br)ccc2c1=O)Nc1ncc(Cl)cn1.
What is the InChIKey of 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-chloropyrimidin-2-yl)acetamide?
The InChIKey is CWHOLXZYUDQWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClF3N5O2/c16-8-2-1-7-10(11(8)18)12(13(19)20)24-25(14(7)27)5-9(26)23-15-21-3-6(17)4-22-15/h1-4,13H,5H2,(H,21,22,23,26).
What are the key properties of 2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-chloropyrimidin-2-yl)acetamide?
2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-chloropyrimidin-2-yl)acetamide has a molecular weight of 462.61 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-chloropyrimidin-2-yl)acetamide is sourced from PubChem (CID 162731807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).