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

C28H18F3N5O — CID 170975262

IUPAC3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-c3ccncc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C28H18F3N5O/c1-18-4-5-21(13-20(18)6-7-25-17-33-26-3-2-10-34-36(25)26)27(37)35-24-15-22(19-8-11-32-12-9-19)14-23(16-24)28(29,30)31/h2-5,8-17H,1H3,(H,35,37)
InChIKeyPXRKRSWHLWLHPC-UHFFFAOYSA-N
MW497.48 g/mol
LogP5.77
Rot. Bonds3

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

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 170975262) has the molecular formula C28H18F3N5O and a molecular weight of 497.48 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID170975262
Molecular FormulaC28H18F3N5O
Molecular Weight497.48 g/mol
Exact Mass497.15
IUPAC Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-c3ccncc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C28H18F3N5O/c1-18-4-5-21(13-20(18)6-7-25-17-33-26-3-2-10-34-36(25)26)27(37)35-24-15-22(19-8-11-32-12-9-19)14-23(16-24)28(29,30)31/h2-5,8-17H,1H3,(H,35,37)
InChIKeyPXRKRSWHLWLHPC-UHFFFAOYSA-N
XLogP5.77
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-pyridin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]benzamide (CID 170975262) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(-c3ccncc3)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-pyridin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PXRKRSWHLWLHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N5O/c1-18-4-5-21(13-20(18)6-7-25-17-33-26-3-2-10-34-36(25)26)27(37)35-24-15-22(19-8-11-32-12-9-19)14-23(16-24)28(29,30)31/h2-5,8-17H,1H3,(H,35,37).
What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 497.48 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyridin-4-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 170975262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).