3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C23H15F3N4O — CID 46837263

IUPAC3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C23H15F3N4O/c1-15-7-8-17(22(31)29-19-5-2-4-18(13-19)23(24,25)26)12-16(15)9-10-20-14-27-21-6-3-11-28-30(20)21/h2-8,11-14H,1H3,(H,29,31)
InChIKeyHREBCFVFXLSGFN-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.71
Rot. Bonds2

About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 46837263) has the molecular formula C23H15F3N4O and a molecular weight of 420.39 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID46837263
Molecular FormulaC23H15F3N4O
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C23H15F3N4O/c1-15-7-8-17(22(31)29-19-5-2-4-18(13-19)23(24,25)26)12-16(15)9-10-20-14-27-21-6-3-11-28-30(20)21/h2-8,11-14H,1H3,(H,29,31)
InChIKeyHREBCFVFXLSGFN-UHFFFAOYSA-N
XLogP4.71
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 46837263) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.
What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HREBCFVFXLSGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O/c1-15-7-8-17(22(31)29-19-5-2-4-18(13-19)23(24,25)26)12-16(15)9-10-20-14-27-21-6-3-11-28-30(20)21/h2-8,11-14H,1H3,(H,29,31).
What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 420.39 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 46837263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).