2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide

C21H22FN7O2 — CID 162364165

IUPAC2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide
SMILESCC(C)c1nn(CC(=O)Nc2ccc3nncn3n2)c(=O)c2ccc(C(C)(C)F)cc12
InChIInChI=1S/C21H22FN7O2/c1-12(2)19-15-9-13(21(3,4)22)5-6-14(15)20(31)28(27-19)10-18(30)24-16-7-8-17-25-23-11-29(17)26-16/h5-9,11-12H,10H2,1-4H3,(H,24,26,30)
InChIKeyWRWWTWIJXJGRPX-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.80
Rot. Bonds5

About 2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide

2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide (PubChem CID 162364165) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide.

Molecular Properties

Compound Name2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide
PubChem CID162364165
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide
SMILESCC(C)c1nn(CC(=O)Nc2ccc3nncn3n2)c(=O)c2ccc(C(C)(C)F)cc12
InChIInChI=1S/C21H22FN7O2/c1-12(2)19-15-9-13(21(3,4)22)5-6-14(15)20(31)28(27-19)10-18(30)24-16-7-8-17-25-23-11-29(17)26-16/h5-9,11-12H,10H2,1-4H3,(H,24,26,30)
InChIKeyWRWWTWIJXJGRPX-UHFFFAOYSA-N
XLogP2.80
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]acetic acid
CID 162364096
2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]-N-[6-(trifluoromethyl)pyridazin-3-yl]acetamide
CID 162364299
N-[6-(difluoromethyl)pyridazin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364192
2-[6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide
CID 164914340
2-[1-oxo-4-propan-2-yl-6-(trifluoromethoxy)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide
CID 162364208
2-[6-(2-hydroxypropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 162364047
N-(3-methylbenzimidazol-5-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364067
N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364314
N-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363709
N-(4-hydroxycyclohexyl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363900
N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363740
N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364313

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide?
The IUPAC name of 2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide (CID 162364165) is 2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide.
What is the SMILES notation for 2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide?
The canonical SMILES for 2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide is CC(C)c1nn(CC(=O)Nc2ccc3nncn3n2)c(=O)c2ccc(C(C)(C)F)cc12.
What is the InChIKey of 2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide?
The InChIKey is WRWWTWIJXJGRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-12(2)19-15-9-13(21(3,4)22)5-6-14(15)20(31)28(27-19)10-18(30)24-16-7-8-17-25-23-11-29(17)26-16/h5-9,11-12H,10H2,1-4H3,(H,24,26,30).
What are the key properties of 2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide?
2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide has a molecular weight of 423.45 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide is sourced from PubChem (CID 162364165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).