methyl 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate

C15H18F3N3O2 — CID 169124822

IUPACmethyl 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate
SMILESCOC(=O)c1c(N2CCC3(CC2)CC3)nnc(C(F)(F)F)c1C
InChIInChI=1S/C15H18F3N3O2/c1-9-10(13(22)23-2)12(20-19-11(9)15(16,17)18)21-7-5-14(3-4-14)6-8-21/h3-8H2,1-2H3
InChIKeyKBPNDGMYVKXPSA-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.97
Rot. Bonds2

About methyl 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate

methyl 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate (PubChem CID 169124822) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is methyl 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate
PubChem CID169124822
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Namemethyl 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate
SMILESCOC(=O)c1c(N2CCC3(CC2)CC3)nnc(C(F)(F)F)c1C
InChIInChI=1S/C15H18F3N3O2/c1-9-10(13(22)23-2)12(20-19-11(9)15(16,17)18)21-7-5-14(3-4-14)6-8-21/h3-8H2,1-2H3
InChIKeyKBPNDGMYVKXPSA-UHFFFAOYSA-N
XLogP2.97
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate?
The IUPAC name of methyl 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate (CID 169124822) is methyl 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate.
What is the SMILES notation for methyl 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate?
The canonical SMILES for methyl 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate is COC(=O)c1c(N2CCC3(CC2)CC3)nnc(C(F)(F)F)c1C.
What is the InChIKey of methyl 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate?
The InChIKey is KBPNDGMYVKXPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-9-10(13(22)23-2)12(20-19-11(9)15(16,17)18)21-7-5-14(3-4-14)6-8-21/h3-8H2,1-2H3.
What are the key properties of methyl 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate?
methyl 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate has a molecular weight of 329.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate is sourced from PubChem (CID 169124822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).