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

C27H19F3N6O2 — CID 148505374

IUPAC3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C27H19F3N6O2/c1-17-15-35(16-32-17)23-12-20(27(28,29)30)11-21(13-23)34-26(37)19-6-8-24(38-2)18(10-19)5-7-22-14-31-25-4-3-9-33-36(22)25/h3-4,6,8-16H,1-2H3,(H,34,37)
InChIKeyMLLSHHVBRKJTLC-UHFFFAOYSA-N
MW516.48 g/mol
LogP4.90
Rot. Bonds4

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

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 148505374) has the molecular formula C27H19F3N6O2 and a molecular weight of 516.48 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID148505374
Molecular FormulaC27H19F3N6O2
Molecular Weight516.48 g/mol
Exact Mass516.15
IUPAC Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C27H19F3N6O2/c1-17-15-35(16-32-17)23-12-20(27(28,29)30)11-21(13-23)34-26(37)19-6-8-24(38-2)18(10-19)5-7-22-14-31-25-4-3-9-33-36(22)25/h3-4,6,8-16H,1-2H3,(H,34,37)
InChIKeyMLLSHHVBRKJTLC-UHFFFAOYSA-N
XLogP4.90
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 148505374) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-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)-4-methoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is COc1ccc(C(=O)Nc2cc(-n3cnc(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-methoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MLLSHHVBRKJTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6O2/c1-17-15-35(16-32-17)23-12-20(27(28,29)30)11-21(13-23)34-26(37)19-6-8-24(38-2)18(10-19)5-7-22-14-31-25-4-3-9-33-36(22)25/h3-4,6,8-16H,1-2H3,(H,34,37).
What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 516.48 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 148505374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).