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

C16H21F3N6O2S — CID 155976969

IUPAC3-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
SMILESCCc1nnc2ccc(N3CC4CN(S(=O)(=O)CCC(F)(F)F)CC4C3)nn12
InChIInChI=1S/C16H21F3N6O2S/c1-2-13-20-21-14-3-4-15(22-25(13)14)23-7-11-9-24(10-12(11)8-23)28(26,27)6-5-16(17,18)19/h3-4,11-12H,2,5-10H2,1H3
InChIKeyZEFJHJLJYAIZOE-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.34
Rot. Bonds5

About 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

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 (PubChem CID 155976969) has the molecular formula C16H21F3N6O2S and a molecular weight of 418.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID155976969
Molecular FormulaC16H21F3N6O2S
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Name3-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
SMILESCCc1nnc2ccc(N3CC4CN(S(=O)(=O)CCC(F)(F)F)CC4C3)nn12
InChIInChI=1S/C16H21F3N6O2S/c1-2-13-20-21-14-3-4-15(22-25(13)14)23-7-11-9-24(10-12(11)8-23)28(26,27)6-5-16(17,18)19/h3-4,11-12H,2,5-10H2,1H3
InChIKeyZEFJHJLJYAIZOE-UHFFFAOYSA-N
XLogP1.34
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
3-ethyl-6-[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 155980643
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
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-(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
[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]-(oxolan-2-yl)methanone
CID 163346802
[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
(3,4-dimethoxyphenyl)-[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]methanone
CID 155981791
3-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 29131696
6-(3-ethylazetidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149788
3-[1-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]-1,1-dimethylurea
CID 154736318

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nnc2ccc(N3CC4CN(S(=O)(=O)CCC(F)(F)F)CC4C3)nn12.
What is the InChIKey of 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?
The InChIKey is ZEFJHJLJYAIZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O2S/c1-2-13-20-21-14-3-4-15(22-25(13)14)23-7-11-9-24(10-12(11)8-23)28(26,27)6-5-16(17,18)19/h3-4,11-12H,2,5-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 418.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155976969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).