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

C18H15BrF2N4O2 — CID 170318430

IUPAC2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide
SMILESCC(C)c1nn(CC(=O)Nc2nc(F)ccc2F)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C18H15BrF2N4O2/c1-9(2)16-12-7-10(19)3-4-11(12)18(27)25(24-16)8-15(26)23-17-13(20)5-6-14(21)22-17/h3-7,9H,8H2,1-2H3,(H,22,23,26)
InChIKeyDPEHZQQWWQZTNO-UHFFFAOYSA-N
MW437.24 g/mol
LogP3.59
Rot. Bonds4

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

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide (PubChem CID 170318430) has the molecular formula C18H15BrF2N4O2 and a molecular weight of 437.24 g/mol. Its IUPAC name is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide
PubChem CID170318430
Molecular FormulaC18H15BrF2N4O2
Molecular Weight437.24 g/mol
Exact Mass436.03
IUPAC Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide
SMILESCC(C)c1nn(CC(=O)Nc2nc(F)ccc2F)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C18H15BrF2N4O2/c1-9(2)16-12-7-10(19)3-4-11(12)18(27)25(24-16)8-15(26)23-17-13(20)5-6-14(21)22-17/h3-7,9H,8H2,1-2H3,(H,22,23,26)
InChIKeyDPEHZQQWWQZTNO-UHFFFAOYSA-N
XLogP3.59
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.24
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 162731803
2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide
CID 162731916
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-methoxy-3-methylcyclobutyl)acetamide
CID 166874409
2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]-N-[6-(trifluoromethyl)pyridazin-3-yl]acetamide
CID 162364299
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide
CID 170318405
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide
CID 170370156
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese
CID 162364106
2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
CID 162731808
2-(6-methyl-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(2-methylpyrazol-3-yl)acetamide
CID 170368979
2-[6-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162731842
N-[6-(difluoromethyl)pyridazin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364192
2-[6-(2-hydroxypropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 162364047

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide?
The IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide (CID 170318430) is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide?
The canonical SMILES for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide is CC(C)c1nn(CC(=O)Nc2nc(F)ccc2F)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide?
The InChIKey is DPEHZQQWWQZTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N4O2/c1-9(2)16-12-7-10(19)3-4-11(12)18(27)25(24-16)8-15(26)23-17-13(20)5-6-14(21)22-17/h3-7,9H,8H2,1-2H3,(H,22,23,26).
What are the key properties of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide?
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide has a molecular weight of 437.24 g/mol, XLogP of 3.59, 4 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-(3,6-difluoro-2-pyridinyl)acetamide is sourced from PubChem (CID 170318430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).