2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,5-difluoropiperidin-3-yl)acetamide

C18H21BrF2N4O2 — CID 162731860

IUPAC2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,5-difluoropiperidin-3-yl)acetamide
SMILESCC(C)c1nn(CC(=O)NC2CNCC(F)(F)C2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C18H21BrF2N4O2/c1-10(2)16-14-5-11(19)3-4-13(14)17(27)25(24-16)8-15(26)23-12-6-18(20,21)9-22-7-12/h3-5,10,12,22H,6-9H2,1-2H3,(H,23,26)
InChIKeyPOIVYDJRJBCHTD-UHFFFAOYSA-N
MW443.29 g/mol
LogP2.40
Rot. Bonds4

About 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,5-difluoropiperidin-3-yl)acetamide

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,5-difluoropiperidin-3-yl)acetamide (PubChem CID 162731860) has the molecular formula C18H21BrF2N4O2 and a molecular weight of 443.29 g/mol. Its IUPAC name is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,5-difluoropiperidin-3-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,5-difluoropiperidin-3-yl)acetamide
PubChem CID162731860
Molecular FormulaC18H21BrF2N4O2
Molecular Weight443.29 g/mol
Exact Mass442.08
IUPAC Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,5-difluoropiperidin-3-yl)acetamide
SMILESCC(C)c1nn(CC(=O)NC2CNCC(F)(F)C2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C18H21BrF2N4O2/c1-10(2)16-14-5-11(19)3-4-13(14)17(27)25(24-16)8-15(26)23-12-6-18(20,21)9-22-7-12/h3-5,10,12,22H,6-9H2,1-2H3,(H,23,26)
InChIKeyPOIVYDJRJBCHTD-UHFFFAOYSA-N
XLogP2.40
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,5-difluoropiperidin-3-yl)acetamide?
The IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,5-difluoropiperidin-3-yl)acetamide (CID 162731860) is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,5-difluoropiperidin-3-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,5-difluoropiperidin-3-yl)acetamide?
The canonical SMILES for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,5-difluoropiperidin-3-yl)acetamide is CC(C)c1nn(CC(=O)NC2CNCC(F)(F)C2)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,5-difluoropiperidin-3-yl)acetamide?
The InChIKey is POIVYDJRJBCHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF2N4O2/c1-10(2)16-14-5-11(19)3-4-13(14)17(27)25(24-16)8-15(26)23-12-6-18(20,21)9-22-7-12/h3-5,10,12,22H,6-9H2,1-2H3,(H,23,26).
What are the key properties of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,5-difluoropiperidin-3-yl)acetamide?
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,5-difluoropiperidin-3-yl)acetamide has a molecular weight of 443.29 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,5-difluoropiperidin-3-yl)acetamide is sourced from PubChem (CID 162731860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).