3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C26H18F3N9O — CID 170975259

IUPAC3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc3cccnn23)nn1
InChIInChI=1S/C26H18F3N9O/c1-16-4-5-17(9-22(16)37-14-21(34-35-37)23-13-31-24-3-2-6-32-38(23)24)25(39)33-19-10-18(26(27,28)29)11-20(12-19)36-8-7-30-15-36/h2-15H,1H3,(H,33,39)
InChIKeyMSLMJGFOXKSJAQ-UHFFFAOYSA-N
MW529.49 g/mol
LogP4.74
Rot. Bonds5

About 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 170975259) has the molecular formula C26H18F3N9O and a molecular weight of 529.49 g/mol. Its IUPAC name is 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID170975259
Molecular FormulaC26H18F3N9O
Molecular Weight529.49 g/mol
Exact Mass529.16
IUPAC Name3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc3cccnn23)nn1
InChIInChI=1S/C26H18F3N9O/c1-16-4-5-17(9-22(16)37-14-21(34-35-37)23-13-31-24-3-2-6-32-38(23)24)25(39)33-19-10-18(26(27,28)29)11-20(12-19)36-8-7-30-15-36/h2-15H,1H3,(H,33,39)
InChIKeyMSLMJGFOXKSJAQ-UHFFFAOYSA-N
XLogP4.74
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide 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-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 170975259) is 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc3cccnn23)nn1.
What is the InChIKey of 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is MSLMJGFOXKSJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N9O/c1-16-4-5-17(9-22(16)37-14-21(34-35-37)23-13-31-24-3-2-6-32-38(23)24)25(39)33-19-10-18(26(27,28)29)11-20(12-19)36-8-7-30-15-36/h2-15H,1H3,(H,33,39).
What are the key properties of 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 529.49 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 170975259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).