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

C21H23FN6O — CID 155981769

IUPAC1-[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
SMILESCCc1nnc2ccc(N3CC4CN(C(=O)Cc5ccc(F)cc5)CC4C3)nn12
InChIInChI=1S/C21H23FN6O/c1-2-18-23-24-19-7-8-20(25-28(18)19)26-10-15-12-27(13-16(15)11-26)21(29)9-14-3-5-17(22)6-4-14/h3-8,15-16H,2,9-13H2,1H3
InChIKeyXFSSGPFMXWXNBQ-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.96
Rot. Bonds4

About 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

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 (PubChem CID 155981769) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID155981769
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name1-[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
SMILESCCc1nnc2ccc(N3CC4CN(C(=O)Cc5ccc(F)cc5)CC4C3)nn12
InChIInChI=1S/C21H23FN6O/c1-2-18-23-24-19-7-8-20(25-28(18)19)26-10-15-12-27(13-16(15)11-26)21(29)9-14-3-5-17(22)6-4-14/h3-8,15-16H,2,9-13H2,1H3
InChIKeyXFSSGPFMXWXNBQ-UHFFFAOYSA-N
XLogP1.96
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 162386508
[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]-(1-methylpyrazol-4-yl)methanone
CID 155981732
3-ethyl-6-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 155976789
3-ethyl-6-[5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 155976969
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
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
6-[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-ethyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 155980569
2-(3,4-dimethoxyphenyl)-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 155799452
1-[(3aS,6aR)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 161222245
1-(3-aminoazetidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 63753631
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121974
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121972

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nnc2ccc(N3CC4CN(C(=O)Cc5ccc(F)cc5)CC4C3)nn12.
What is the InChIKey of 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?
The InChIKey is XFSSGPFMXWXNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-2-18-23-24-19-7-8-20(25-28(18)19)26-10-15-12-27(13-16(15)11-26)21(29)9-14-3-5-17(22)6-4-14/h3-8,15-16H,2,9-13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 394.45 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155981769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).