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

C27H20F3N9O — CID 175663565

IUPAC3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc6cccnn56)nn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H20F3N9O/c1-16-5-6-18(8-23(16)38-14-22(35-36-38)24-12-31-25-4-3-7-33-39(24)25)26(40)34-20-9-19(27(28,29)30)10-21(11-20)37-13-17(2)32-15-37/h3-15H,1-2H3,(H,34,40)
InChIKeyHREIVCGNNLJGMH-UHFFFAOYSA-N
MW543.51 g/mol
LogP5.05
Rot. Bonds5

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

3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 175663565) has the molecular formula C27H20F3N9O and a molecular weight of 543.51 g/mol. Its IUPAC name is 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID175663565
Molecular FormulaC27H20F3N9O
Molecular Weight543.51 g/mol
Exact Mass543.17
IUPAC Name3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc6cccnn56)nn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H20F3N9O/c1-16-5-6-18(8-23(16)38-14-22(35-36-38)24-12-31-25-4-3-7-33-39(24)25)26(40)34-20-9-19(27(28,29)30)10-21(11-20)37-13-17(2)32-15-37/h3-15H,1-2H3,(H,34,40)
InChIKeyHREIVCGNNLJGMH-UHFFFAOYSA-N
XLogP5.05
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 175663565) is 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc6cccnn56)nn4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HREIVCGNNLJGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N9O/c1-16-5-6-18(8-23(16)38-14-22(35-36-38)24-12-31-25-4-3-7-33-39(24)25)26(40)34-20-9-19(27(28,29)30)10-21(11-20)37-13-17(2)32-15-37/h3-15H,1-2H3,(H,34,40).
What are the key properties of 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 543.51 g/mol, XLogP of 5.05, 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)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 175663565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).