2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

C20H21BrN6O — CID 154883789

IUPAC2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCc1nnc2ccc(N3CC4CN(C(=O)Cc5ccccc5Br)CC4C3)nn12
InChIInChI=1S/C20H21BrN6O/c1-13-22-23-18-6-7-19(24-27(13)18)25-9-15-11-26(12-16(15)10-25)20(28)8-14-4-2-3-5-17(14)21/h2-7,15-16H,8-12H2,1H3
InChIKeyJLKUCGVQVWSDEF-UHFFFAOYSA-N
MW441.33 g/mol
LogP2.33
Rot. Bonds3

About 2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (PubChem CID 154883789) has the molecular formula C20H21BrN6O and a molecular weight of 441.33 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
PubChem CID154883789
Molecular FormulaC20H21BrN6O
Molecular Weight441.33 g/mol
Exact Mass440.10
IUPAC Name2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCc1nnc2ccc(N3CC4CN(C(=O)Cc5ccccc5Br)CC4C3)nn12
InChIInChI=1S/C20H21BrN6O/c1-13-22-23-18-6-7-19(24-27(13)18)25-9-15-11-26(12-16(15)10-25)20(28)8-14-4-2-3-5-17(14)21/h2-7,15-16H,8-12H2,1H3
InChIKeyJLKUCGVQVWSDEF-UHFFFAOYSA-N
XLogP2.33
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone with MolForge

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Related Compounds

4,4,4-trifluoro-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
CID 154883649
3-(4-methoxyphenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 154883816
(2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 154854172
1-[2-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone
CID 155981769
2-(2-bromophenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 112536344
4-[[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]morpholine
CID 154581408
(3-fluoro-4-methoxyphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 154883811
[2-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-2-ylmethanone
CID 155981723
1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 162386574
2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 154830904
1-[2-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
CID 154580429
3-methyl-6-[5-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 154581507

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The IUPAC name of 2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (CID 154883789) is 2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.
What is the SMILES notation for 2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The canonical SMILES for 2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is Cc1nnc2ccc(N3CC4CN(C(=O)Cc5ccccc5Br)CC4C3)nn12.
What is the InChIKey of 2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The InChIKey is JLKUCGVQVWSDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O/c1-13-22-23-18-6-7-19(24-27(13)18)25-9-15-11-26(12-16(15)10-25)20(28)8-14-4-2-3-5-17(14)21/h2-7,15-16H,8-12H2,1H3.
What are the key properties of 2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone has a molecular weight of 441.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 154883789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).