3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C21H31F3N4O3 — CID 118742748

IUPAC3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CCC3(CC2)CCN(C2CCOCC2)CC3)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O.C2HF3O2/c1-16-2-3-18(21-20-16)23-12-8-19(9-13-23)6-10-22(11-7-19)17-4-14-24-15-5-17;3-2(4,5)1(6)7/h2-3,17H,4-15H2,1H3;(H,6,7)
InChIKeyOPTAFXXYCPUCHY-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.28
Rot. Bonds2

About 3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118742748) has the molecular formula C21H31F3N4O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118742748
Molecular FormulaC21H31F3N4O3
Molecular Weight444.50 g/mol
Exact Mass444.23
IUPAC Name3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CCC3(CC2)CCN(C2CCOCC2)CC3)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O.C2HF3O2/c1-16-2-3-18(21-20-16)23-12-8-19(9-13-23)6-10-22(11-7-19)17-4-14-24-15-5-17;3-2(4,5)1(6)7/h2-3,17H,4-15H2,1H3;(H,6,7)
InChIKeyOPTAFXXYCPUCHY-UHFFFAOYSA-N
XLogP3.28
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118742748) is 3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cc1ccc(N2CCC3(CC2)CCN(C2CCOCC2)CC3)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is OPTAFXXYCPUCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.C2HF3O2/c1-16-2-3-18(21-20-16)23-12-8-19(9-13-23)6-10-22(11-7-19)17-4-14-24-15-5-17;3-2(4,5)1(6)7/h2-3,17H,4-15H2,1H3;(H,6,7).
What are the key properties of 3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 444.50 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylpyridazin-3-yl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).