methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate

C25H17F3N4O3 — CID 121290993

IUPACmethyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIInChI=1S/C25H17F3N4O3/c1-15-5-6-17(12-16(15)7-9-19-14-29-22-4-3-11-30-32(19)22)23(33)31-18-8-10-20(24(34)35-2)21(13-18)25(26,27)28/h3-6,8,10-14H,1-2H3,(H,31,33)
InChIKeySNEWDOGYNAFLQV-UHFFFAOYSA-N
MW478.43 g/mol
LogP4.50
Rot. Bonds3

About methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate

methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate (PubChem CID 121290993) has the molecular formula C25H17F3N4O3 and a molecular weight of 478.43 g/mol. Its IUPAC name is methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate
PubChem CID121290993
Molecular FormulaC25H17F3N4O3
Molecular Weight478.43 g/mol
Exact Mass478.13
IUPAC Namemethyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIInChI=1S/C25H17F3N4O3/c1-15-5-6-17(12-16(15)7-9-19-14-29-22-4-3-11-30-32(19)22)23(33)31-18-8-10-20(24(34)35-2)21(13-18)25(26,27)28/h3-6,8,10-14H,1-2H3,(H,31,33)
InChIKeySNEWDOGYNAFLQV-UHFFFAOYSA-N
XLogP4.50
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate 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

Ponatinib
CID 24826799
Ponatinib Hydrochloride
CID 46908927
Benzamide, 3-(2-imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-(1-piperazinylmethyl)-3-(trifluoromethyl)phenyl)-
CID 24826880
N-{4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[2-(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methylbenzamide
CID 46837380
CID 86763967
CID 86763967
3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide
CID 154585730
3-(2-imidazo[1,5-b]pyridazin-7-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 155541742
N-(3-(Imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
CID 24826798
3-(Imidazo[1,2-b]pyridazin-3-ylethynyl)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 24826878
N-(4-((4-(2-Hydroxyethyl)piperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 24826879
Ethyl 7-(3-(4-methyl-3-(trifluoromethyl)benzamido)phenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969668
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46837263

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate (CID 121290993) is methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F.
What is the InChIKey of methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate?
The InChIKey is SNEWDOGYNAFLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O3/c1-15-5-6-17(12-16(15)7-9-19-14-29-22-4-3-11-30-32(19)22)23(33)31-18-8-10-20(24(34)35-2)21(13-18)25(26,27)28/h3-6,8,10-14H,1-2H3,(H,31,33).
What are the key properties of methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate?
methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate has a molecular weight of 478.43 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 121290993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).