tert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate

C26H30F3N5O2 — CID 163304089

IUPACtert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(CNc3ccc4ncc(-c5cccc(C(F)(F)F)c5)n4n3)C2)C1
InChIInChI=1S/C26H30F3N5O2/c1-24(2,3)36-23(35)33-10-9-25(16-33)12-17(13-25)14-30-21-7-8-22-31-15-20(34(22)32-21)18-5-4-6-19(11-18)26(27,28)29/h4-8,11,15,17H,9-10,12-14,16H2,1-3H3,(H,30,32)
InChIKeyNOBZDOUUASNJIF-UHFFFAOYSA-N
MW501.55 g/mol
LogP5.86
Rot. Bonds4

About tert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 163304089) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is tert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID163304089
Molecular FormulaC26H30F3N5O2
Molecular Weight501.55 g/mol
Exact Mass501.24
IUPAC Nametert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(CNc3ccc4ncc(-c5cccc(C(F)(F)F)c5)n4n3)C2)C1
InChIInChI=1S/C26H30F3N5O2/c1-24(2,3)36-23(35)33-10-9-25(16-33)12-17(13-25)14-30-21-7-8-22-31-15-20(34(22)32-21)18-5-4-6-19(11-18)26(27,28)29/h4-8,11,15,17H,9-10,12-14,16H2,1-3H3,(H,30,32)
InChIKeyNOBZDOUUASNJIF-UHFFFAOYSA-N
XLogP5.86
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol;hydrochloride
CID 137331860
N-fluoro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 134360127
N-[1-(3-fluoro-1-methylpyrrolidin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 178034998
tert-butyl 3-[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidine-1-carboxylate
CID 58857733
N-[(1-ethylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 25025645
trans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol
CID 163304070
3-(3-chlorophenyl)-N-(thian-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 123445436
3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 126471896
6-(2,7-diazaspiro[3.5]nonan-2-yl)-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine
CID 168873710
tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
CID 58857766
N-(oxan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 167228039
tert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate
CID 168873745

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate (CID 163304089) is tert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(CNc3ccc4ncc(-c5cccc(C(F)(F)F)c5)n4n3)C2)C1.
What is the InChIKey of tert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is NOBZDOUUASNJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-24(2,3)36-23(35)33-10-9-25(16-33)12-17(13-25)14-30-21-7-8-22-31-15-20(34(22)32-21)18-5-4-6-19(11-18)26(27,28)29/h4-8,11,15,17H,9-10,12-14,16H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 501.55 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 163304089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).