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

C20H25BrF2N4O2 — CID 162732078

IUPAC2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-5,5-difluoropiperidin-3-yl)acetamide
SMILESCCN1CC(NC(=O)Cn2nc(C(C)C)c3cc(Br)ccc3c2=O)CC(F)(F)C1
InChIInChI=1S/C20H25BrF2N4O2/c1-4-26-9-14(8-20(22,23)11-26)24-17(28)10-27-19(29)15-6-5-13(21)7-16(15)18(25-27)12(2)3/h5-7,12,14H,4,8-11H2,1-3H3,(H,24,28)
InChIKeyFJVYIEGHZAPVOB-UHFFFAOYSA-N
MW471.35 g/mol
LogP3.13
Rot. Bonds5

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

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-5,5-difluoropiperidin-3-yl)acetamide (PubChem CID 162732078) has the molecular formula C20H25BrF2N4O2 and a molecular weight of 471.35 g/mol. Its IUPAC name is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-5,5-difluoropiperidin-3-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-5,5-difluoropiperidin-3-yl)acetamide
PubChem CID162732078
Molecular FormulaC20H25BrF2N4O2
Molecular Weight471.35 g/mol
Exact Mass470.11
IUPAC Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-5,5-difluoropiperidin-3-yl)acetamide
SMILESCCN1CC(NC(=O)Cn2nc(C(C)C)c3cc(Br)ccc3c2=O)CC(F)(F)C1
InChIInChI=1S/C20H25BrF2N4O2/c1-4-26-9-14(8-20(22,23)11-26)24-17(28)10-27-19(29)15-6-5-13(21)7-16(15)18(25-27)12(2)3/h5-7,12,14H,4,8-11H2,1-3H3,(H,24,28)
InChIKeyFJVYIEGHZAPVOB-UHFFFAOYSA-N
XLogP3.13
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
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-(1-ethyl-5,5-difluoropiperidin-3-yl)acetamide?
The IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-5,5-difluoropiperidin-3-yl)acetamide (CID 162732078) is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-5,5-difluoropiperidin-3-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-5,5-difluoropiperidin-3-yl)acetamide?
The canonical SMILES for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-5,5-difluoropiperidin-3-yl)acetamide is CCN1CC(NC(=O)Cn2nc(C(C)C)c3cc(Br)ccc3c2=O)CC(F)(F)C1.
What is the InChIKey of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-5,5-difluoropiperidin-3-yl)acetamide?
The InChIKey is FJVYIEGHZAPVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrF2N4O2/c1-4-26-9-14(8-20(22,23)11-26)24-17(28)10-27-19(29)15-6-5-13(21)7-16(15)18(25-27)12(2)3/h5-7,12,14H,4,8-11H2,1-3H3,(H,24,28).
What are the key properties of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-5,5-difluoropiperidin-3-yl)acetamide?
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-5,5-difluoropiperidin-3-yl)acetamide has a molecular weight of 471.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 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-(1-ethyl-5,5-difluoropiperidin-3-yl)acetamide is sourced from PubChem (CID 162732078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).