2-[6-bromo-4-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide

C16H11BrF3N5O2 — CID 162731790

IUPAC2-[6-bromo-4-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
SMILESCC(F)(F)c1nn(CC(=O)Nc2ncncc2F)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C16H11BrF3N5O2/c1-16(19,20)13-10-4-8(17)2-3-9(10)15(27)25(24-13)6-12(26)23-14-11(18)5-21-7-22-14/h2-5,7H,6H2,1H3,(H,21,22,23,26)
InChIKeyBWFVOBZGEDFHTQ-UHFFFAOYSA-N
MW442.20 g/mol
LogP2.84
Rot. Bonds4

About 2-[6-bromo-4-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide

2-[6-bromo-4-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide (PubChem CID 162731790) has the molecular formula C16H11BrF3N5O2 and a molecular weight of 442.20 g/mol. Its IUPAC name is 2-[6-bromo-4-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[6-bromo-4-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
PubChem CID162731790
Molecular FormulaC16H11BrF3N5O2
Molecular Weight442.20 g/mol
Exact Mass441.00
IUPAC Name2-[6-bromo-4-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
SMILESCC(F)(F)c1nn(CC(=O)Nc2ncncc2F)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C16H11BrF3N5O2/c1-16(19,20)13-10-4-8(17)2-3-9(10)15(27)25(24-13)6-12(26)23-14-11(18)5-21-7-22-14/h2-5,7H,6H2,1H3,(H,21,22,23,26)
InChIKeyBWFVOBZGEDFHTQ-UHFFFAOYSA-N
XLogP2.84
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.20
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide?
The IUPAC name of 2-[6-bromo-4-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide (CID 162731790) is 2-[6-bromo-4-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide.
What is the SMILES notation for 2-[6-bromo-4-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide?
The canonical SMILES for 2-[6-bromo-4-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide is CC(F)(F)c1nn(CC(=O)Nc2ncncc2F)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 2-[6-bromo-4-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide?
The InChIKey is BWFVOBZGEDFHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N5O2/c1-16(19,20)13-10-4-8(17)2-3-9(10)15(27)25(24-13)6-12(26)23-14-11(18)5-21-7-22-14/h2-5,7H,6H2,1H3,(H,21,22,23,26).
What are the key properties of 2-[6-bromo-4-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide?
2-[6-bromo-4-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide has a molecular weight of 442.20 g/mol, XLogP of 2.84, 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-(1,1-difluoroethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide is sourced from PubChem (CID 162731790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).