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

C29H23F3N6O — CID 164517418

IUPAC3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-propan-2-ylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3cnc(C(C)C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C29H23F3N6O/c1-18(2)26-16-37(17-34-26)25-13-22(29(30,31)32)12-23(14-25)36-28(39)21-7-6-19(3)20(11-21)8-9-24-15-33-27-5-4-10-35-38(24)27/h4-7,10-18H,1-3H3,(H,36,39)
InChIKeyJVAFDYPYNFTNOB-UHFFFAOYSA-N
MW528.54 g/mol
LogP6.02
Rot. Bonds4

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

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-propan-2-ylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 164517418) has the molecular formula C29H23F3N6O and a molecular weight of 528.54 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-propan-2-ylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-propan-2-ylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID164517418
Molecular FormulaC29H23F3N6O
Molecular Weight528.54 g/mol
Exact Mass528.19
IUPAC Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-propan-2-ylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3cnc(C(C)C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C29H23F3N6O/c1-18(2)26-16-37(17-34-26)25-13-22(29(30,31)32)12-23(14-25)36-28(39)21-7-6-19(3)20(11-21)8-9-24-15-33-27-5-4-10-35-38(24)27/h4-7,10-18H,1-3H3,(H,36,39)
InChIKeyJVAFDYPYNFTNOB-UHFFFAOYSA-N
XLogP6.02
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 56.02
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)-4-methyl-N-[3-(4-propan-2-ylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-propan-2-ylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 164517418) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-propan-2-ylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-propan-2-ylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-propan-2-ylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(-n3cnc(C(C)C)c3)cc(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-(4-propan-2-ylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JVAFDYPYNFTNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O/c1-18(2)26-16-37(17-34-26)25-13-22(29(30,31)32)12-23(14-25)36-28(39)21-7-6-19(3)20(11-21)8-9-24-15-33-27-5-4-10-35-38(24)27/h4-7,10-18H,1-3H3,(H,36,39).
What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-propan-2-ylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(4-propan-2-ylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 528.54 g/mol, XLogP of 6.02, 4 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)-4-methyl-N-[3-(4-propan-2-ylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 164517418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).