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

C16H19F3N6O — CID 154883649

IUPAC4,4,4-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
SMILESCc1nnc2ccc(N3CC4CN(C(=O)CCC(F)(F)F)CC4C3)nn12
InChIInChI=1S/C16H19F3N6O/c1-10-20-21-13-2-3-14(22-25(10)13)23-6-11-8-24(9-12(11)7-23)15(26)4-5-16(17,18)19/h2-3,11-12H,4-9H2,1H3
InChIKeyDNHUTWOPKHPUPL-UHFFFAOYSA-N
MW368.36 g/mol
LogP1.67
Rot. Bonds3

About 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

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 (PubChem CID 154883649) has the molecular formula C16H19F3N6O and a molecular weight of 368.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4,4-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
PubChem CID154883649
Molecular FormulaC16H19F3N6O
Molecular Weight368.36 g/mol
Exact Mass368.16
IUPAC Name4,4,4-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
SMILESCc1nnc2ccc(N3CC4CN(C(=O)CCC(F)(F)F)CC4C3)nn12
InChIInChI=1S/C16H19F3N6O/c1-10-20-21-13-2-3-14(22-25(10)13)23-6-11-8-24(9-12(11)7-23)15(26)4-5-16(17,18)19/h2-3,11-12H,4-9H2,1H3
InChIKeyDNHUTWOPKHPUPL-UHFFFAOYSA-N
XLogP1.67
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(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
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-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
(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
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-[[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
N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2-(trifluoromethyl)benzamide
CID 126921502
N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1,2-oxazole-5-carboxamide
CID 126920807
3-methyl-1-[5-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butan-2-one
CID 90946696
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
2-[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]pyridine-3-carbonitrile
CID 163344563

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc2ccc(N3CC4CN(C(=O)CCC(F)(F)F)CC4C3)nn12.
What is the InChIKey of 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?
The InChIKey is DNHUTWOPKHPUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O/c1-10-20-21-13-2-3-14(22-25(10)13)23-6-11-8-24(9-12(11)7-23)15(26)4-5-16(17,18)19/h2-3,11-12H,4-9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 368.36 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154883649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).