3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one

C17H20F3N5O2 — CID 154847758

IUPAC3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one
SMILESCOc1ccc2nnc(CCC(=O)N3CC4(CCC4)CC3C(F)(F)F)n2n1
InChIInChI=1S/C17H20F3N5O2/c1-27-14-5-3-12-21-22-13(25(12)23-14)4-6-15(26)24-10-16(7-2-8-16)9-11(24)17(18,19)20/h3,5,11H,2,4,6-10H2,1H3
InChIKeyGVRKYUURRALDHD-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.40
Rot. Bonds4

About 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one

3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one (PubChem CID 154847758) has the molecular formula C17H20F3N5O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one
PubChem CID154847758
Molecular FormulaC17H20F3N5O2
Molecular Weight383.37 g/mol
Exact Mass383.16
IUPAC Name3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one
SMILESCOc1ccc2nnc(CCC(=O)N3CC4(CCC4)CC3C(F)(F)F)n2n1
InChIInChI=1S/C17H20F3N5O2/c1-27-14-5-3-12-21-22-13(25(12)23-14)4-6-15(26)24-10-16(7-2-8-16)9-11(24)17(18,19)20/h3,5,11H,2,4,6-10H2,1H3
InChIKeyGVRKYUURRALDHD-UHFFFAOYSA-N
XLogP2.40
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one?
The IUPAC name of 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one (CID 154847758) is 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one.
What is the SMILES notation for 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one?
The canonical SMILES for 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one is COc1ccc2nnc(CCC(=O)N3CC4(CCC4)CC3C(F)(F)F)n2n1.
What is the InChIKey of 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one?
The InChIKey is GVRKYUURRALDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2/c1-27-14-5-3-12-21-22-13(25(12)23-14)4-6-15(26)24-10-16(7-2-8-16)9-11(24)17(18,19)20/h3,5,11H,2,4,6-10H2,1H3.
What are the key properties of 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one?
3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one has a molecular weight of 383.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[7-(trifluoromethyl)-6-azaspiro[3.4]octan-6-yl]propan-1-one is sourced from PubChem (CID 154847758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).