2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone

C18H24F3N7O2 — CID 133367770

IUPAC2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCc1c(N2CCN(CC(=O)N3CCOCC3)CC2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C18H24F3N7O2/c1-12-13(2)16(24-28-15(12)22-23-17(28)18(19,20)21)27-5-3-25(4-6-27)11-14(29)26-7-9-30-10-8-26/h3-11H2,1-2H3
InChIKeyXSSMIFKSVGNBSE-UHFFFAOYSA-N
MW427.43 g/mol
LogP0.74
Rot. Bonds3

About 2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 133367770) has the molecular formula C18H24F3N7O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID133367770
Molecular FormulaC18H24F3N7O2
Molecular Weight427.43 g/mol
Exact Mass427.19
IUPAC Name2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCc1c(N2CCN(CC(=O)N3CCOCC3)CC2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C18H24F3N7O2/c1-12-13(2)16(24-28-15(12)22-23-17(28)18(19,20)21)27-5-3-25(4-6-27)11-14(29)26-7-9-30-10-8-26/h3-11H2,1-2H3
InChIKeyXSSMIFKSVGNBSE-UHFFFAOYSA-N
XLogP0.74
TPSA79.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone (CID 133367770) is 2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone is Cc1c(N2CCN(CC(=O)N3CCOCC3)CC2)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of 2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is XSSMIFKSVGNBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N7O2/c1-12-13(2)16(24-28-15(12)22-23-17(28)18(19,20)21)27-5-3-25(4-6-27)11-14(29)26-7-9-30-10-8-26/h3-11H2,1-2H3.
What are the key properties of 2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 427.43 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 133367770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).