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

C17H21F3N6O — CID 90946696

IUPAC3-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
SMILESCC(C)C(=O)CN1CC2CN(c3ccc4nnc(C(F)(F)F)n4n3)CC2C1
InChIInChI=1S/C17H21F3N6O/c1-10(2)13(27)9-24-5-11-7-25(8-12(11)6-24)15-4-3-14-21-22-16(17(18,19)20)26(14)23-15/h3-4,10-12H,5-9H2,1-2H3
InChIKeyJLTJPTHYRYOSJY-UHFFFAOYSA-N
MW382.39 g/mol
LogP1.74
Rot. Bonds4

About 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

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 (PubChem CID 90946696) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID90946696
Molecular FormulaC17H21F3N6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name3-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
SMILESCC(C)C(=O)CN1CC2CN(c3ccc4nnc(C(F)(F)F)n4n3)CC2C1
InChIInChI=1S/C17H21F3N6O/c1-10(2)13(27)9-24-5-11-7-25(8-12(11)6-24)15-4-3-14-21-22-16(17(18,19)20)26(14)23-15/h3-4,10-12H,5-9H2,1-2H3
InChIKeyJLTJPTHYRYOSJY-UHFFFAOYSA-N
XLogP1.74
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]methanol
CID 67340864
6-(3-ethylazetidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149788
N-tert-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidine-3-carboxamide
CID 165434542
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67340307
3-(trifluoromethyl)-6-[2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 86638073
N-methyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetamide
CID 51301192
N-(2-methylpropyl)-N-propan-2-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55602186
N-propan-2-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17451047
4-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-amine
CID 106950668
1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone
CID 35919133
6-(4-ethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149727
N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 49431618

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)CN1CC2CN(c3ccc4nnc(C(F)(F)F)n4n3)CC2C1.
What is the InChIKey of 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?
The InChIKey is JLTJPTHYRYOSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O/c1-10(2)13(27)9-24-5-11-7-25(8-12(11)6-24)15-4-3-14-21-22-16(17(18,19)20)26(14)23-15/h3-4,10-12H,5-9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 382.39 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90946696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).