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

C19H21BrN6O2 — CID 170318405

IUPAC2-(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
SMILESCC(C)c1nn(CC(=O)NC2CCc3nncn3C2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C19H21BrN6O2/c1-11(2)18-15-7-12(20)3-5-14(15)19(28)26(24-18)9-17(27)22-13-4-6-16-23-21-10-25(16)8-13/h3,5,7,10-11,13H,4,6,8-9H2,1-2H3,(H,22,27)
InChIKeyPFFQPOKCNFUPGB-UHFFFAOYSA-N
MW445.32 g/mol
LogP2.01
Rot. Bonds4

About 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

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 (PubChem CID 170318405) has the molecular formula C19H21BrN6O2 and a molecular weight of 445.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID170318405
Molecular FormulaC19H21BrN6O2
Molecular Weight445.32 g/mol
Exact Mass444.09
IUPAC Name2-(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
SMILESCC(C)c1nn(CC(=O)NC2CCc3nncn3C2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C19H21BrN6O2/c1-11(2)18-15-7-12(20)3-5-14(15)19(28)26(24-18)9-17(27)22-13-4-6-16-23-21-10-25(16)8-13/h3,5,7,10-11,13H,4,6,8-9H2,1-2H3,(H,22,27)
InChIKeyPFFQPOKCNFUPGB-UHFFFAOYSA-N
XLogP2.01
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one
CID 170368535
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-methoxy-3-methylcyclobutyl)acetamide
CID 166874409
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(2S)-4-cyclobutyl-1-methylpiperazin-2-yl]acetamide
CID 170370156
N-(4-hydroxycyclohexyl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363900
N-[(1S)-1-cyclobutylethyl]-2-(6-methyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetamide
CID 170370128
2-(4-methyl-1-oxophthalazin-2-yl)-N-[(6R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]acetamide
CID 95138432
N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363968
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide
CID 170318430
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(1-ethyl-3-methanidylpiperidin-3-yl)acetamide;manganese
CID 162364106
N-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363709
N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364313
2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetamide
CID 162364321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nn(CC(=O)NC2CCc3nncn3C2)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 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?
The InChIKey is PFFQPOKCNFUPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O2/c1-11(2)18-15-7-12(20)3-5-14(15)19(28)26(24-18)9-17(27)22-13-4-6-16-23-21-10-25(16)8-13/h3,5,7,10-11,13H,4,6,8-9H2,1-2H3,(H,22,27).
What are the key properties of 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?
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 has a molecular weight of 445.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide is sourced from PubChem (CID 170318405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).