2-(2-methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C19H28F3N3O3 — CID 118744733

IUPAC2-(2-methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CCC3(CC2)CC(OCC(C)C)C3)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O.C2HF3O2/c1-13(2)12-21-15-10-17(11-15)6-8-20(9-7-17)16-5-4-14(3)18-19-16;3-2(4,5)1(6)7/h4-5,13,15H,6-12H2,1-3H3;(H,6,7)
InChIKeyMLHGGTZOCXYBEY-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.84
Rot. Bonds4

About 2-(2-methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-(2-methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 118744733) has the molecular formula C19H28F3N3O3 and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID118744733
Molecular FormulaC19H28F3N3O3
Molecular Weight403.45 g/mol
Exact Mass403.21
IUPAC Name2-(2-methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CCC3(CC2)CC(OCC(C)C)C3)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O.C2HF3O2/c1-13(2)12-21-15-10-17(11-15)6-8-20(9-7-17)16-5-4-14(3)18-19-16;3-2(4,5)1(6)7/h4-5,13,15H,6-12H2,1-3H3;(H,6,7)
InChIKeyMLHGGTZOCXYBEY-UHFFFAOYSA-N
XLogP3.84
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane
CID 97385684
8-(2-methylpropyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118742617
3-(6-Methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742748
3-(6-Methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742750
2-[6,6-Difluoro-2-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-9-yl]ethanol;2,2,2-trifluoroacetic acid
CID 118744562
3-(Methoxymethyl)-8-(6-methylpyridazin-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744837
N,N-dimethyl-9-(6-methylpyridazin-3-yl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118745314
(4aS,8R,8aS)-6-(6-methylpyridazin-3-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022135
2-[1-(6-Methylpyridazin-3-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 69013759
[2-[1-(6-Methylpyridazin-3-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
CID 87656431
1-(6-Tert-butylpyridazin-3-yl)-3,3-difluoropiperidin-4-ol
CID 134595647
N-(3-ethoxy-2,2-dimethylcyclobutyl)-N-methyl-6-(trifluoromethyl)pyridazin-3-amine
CID 75437983

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 118744733) is 2-(2-methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cc1ccc(N2CCC3(CC2)CC(OCC(C)C)C3)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is MLHGGTZOCXYBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.C2HF3O2/c1-13(2)12-21-15-10-17(11-15)6-8-20(9-7-17)16-5-4-14(3)18-19-16;3-2(4,5)1(6)7/h4-5,13,15H,6-12H2,1-3H3;(H,6,7).
What are the key properties of 2-(2-methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-(2-methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 403.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-7-(6-methylpyridazin-3-yl)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).