3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole

C25H18F2N4O — CID 158499691

IUPAC3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole
SMILESCc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
InChIInChI=1S/C25H18F2N4O/c1-16-8-10-21-22(14-17-5-3-6-18(13-17)25(2,26)27)30-32-24(21)20(16)11-9-19-15-28-23-7-4-12-29-31(19)23/h3-8,10,12-13,15H,14H2,1-2H3
InChIKeyHJSSNYKBJLHSNJ-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.28
Rot. Bonds3

About 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole

3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole (PubChem CID 158499691) has the molecular formula C25H18F2N4O and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole
PubChem CID158499691
Molecular FormulaC25H18F2N4O
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole
SMILESCc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
InChIInChI=1S/C25H18F2N4O/c1-16-8-10-21-22(14-17-5-3-6-18(13-17)25(2,26)27)30-32-24(21)20(16)11-9-19-15-28-23-7-4-12-29-31(19)23/h3-8,10,12-13,15H,14H2,1-2H3
InChIKeyHJSSNYKBJLHSNJ-UHFFFAOYSA-N
XLogP5.28
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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5-[3-(2,4-Bis-trifluoromethyl-phenyl)-isoxazol-5-ylmethyl]-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
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3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
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5-{1-[3-(2,4-Bis-trifluoromethyl-phenyl)-isoxazol-5-yl]-ethyl}-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
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3-Methyl-8-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,2]oxazolo[4,5-i][3]benzazepine
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6-Fluoro-3-[1-[6-(4-methylimidazol-1-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole
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5-Fluoro-3-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-4-yl]-1,2-benzoxazole
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7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 146522886

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole?
The IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole (CID 158499691) is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole.
What is the SMILES notation for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole?
The canonical SMILES for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole is Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.
What is the InChIKey of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole?
The InChIKey is HJSSNYKBJLHSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O/c1-16-8-10-21-22(14-17-5-3-6-18(13-17)25(2,26)27)30-32-24(21)20(16)11-9-19-15-28-23-7-4-12-29-31(19)23/h3-8,10,12-13,15H,14H2,1-2H3.
What are the key properties of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole?
3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole has a molecular weight of 428.44 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole is sourced from PubChem (CID 158499691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).