3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C26H17F3N6O — CID 147900757

IUPAC3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3cccc(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H17F3N6O/c1-17-15-34(16-31-17)23-12-20(26(27,28)29)11-21(13-23)33-25(36)19-5-2-4-18(10-19)7-8-22-14-30-24-6-3-9-32-35(22)24/h2-6,9-16H,1H3,(H,33,36)
InChIKeyIEFHPGPMLKODKU-UHFFFAOYSA-N
MW486.46 g/mol
LogP4.89
Rot. Bonds3

About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 147900757) has the molecular formula C26H17F3N6O and a molecular weight of 486.46 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID147900757
Molecular FormulaC26H17F3N6O
Molecular Weight486.46 g/mol
Exact Mass486.14
IUPAC Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3cccc(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H17F3N6O/c1-17-15-34(16-31-17)23-12-20(26(27,28)29)11-21(13-23)33-25(36)19-5-2-4-18(10-19)7-8-22-14-30-24-6-3-9-32-35(22)24/h2-6,9-16H,1H3,(H,33,36)
InChIKeyIEFHPGPMLKODKU-UHFFFAOYSA-N
XLogP4.89
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 147900757) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3cccc(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is IEFHPGPMLKODKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N6O/c1-17-15-34(16-31-17)23-12-20(26(27,28)29)11-21(13-23)33-25(36)19-5-2-4-18(10-19)7-8-22-14-30-24-6-3-9-32-35(22)24/h2-6,9-16H,1H3,(H,33,36).
What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 486.46 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 147900757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).