7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

C28H16F3N5O — CID 146522908

IUPAC7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESFC(F)(F)c1cccc(Nc2noc3c(C#Cc4cnc5cccnn45)c(-c4ccccc4)ccc23)c1
InChIInChI=1S/C28H16F3N5O/c29-28(30,31)19-8-4-9-20(16-19)34-27-24-14-13-22(18-6-2-1-3-7-18)23(26(24)37-35-27)12-11-21-17-32-25-10-5-15-33-36(21)25/h1-10,13-17H,(H,34,35)
InChIKeyZDHUAATZCHEINL-UHFFFAOYSA-N
MW495.46 g/mol
LogP6.70
Rot. Bonds3

About 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 146522908) has the molecular formula C28H16F3N5O and a molecular weight of 495.46 g/mol. Its IUPAC name is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
PubChem CID146522908
Molecular FormulaC28H16F3N5O
Molecular Weight495.46 g/mol
Exact Mass495.13
IUPAC Name7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESFC(F)(F)c1cccc(Nc2noc3c(C#Cc4cnc5cccnn45)c(-c4ccccc4)ccc23)c1
InChIInChI=1S/C28H16F3N5O/c29-28(30,31)19-8-4-9-20(16-19)34-27-24-14-13-22(18-6-2-1-3-7-18)23(26(24)37-35-27)12-11-21-17-32-25-10-5-15-33-36(21)25/h1-10,13-17H,(H,34,35)
InChIKeyZDHUAATZCHEINL-UHFFFAOYSA-N
XLogP6.70
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 56.70
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 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 146522908) is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is FC(F)(F)c1cccc(Nc2noc3c(C#Cc4cnc5cccnn45)c(-c4ccccc4)ccc23)c1.
What is the InChIKey of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The InChIKey is ZDHUAATZCHEINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F3N5O/c29-28(30,31)19-8-4-9-20(16-19)34-27-24-14-13-22(18-6-2-1-3-7-18)23(26(24)37-35-27)12-11-21-17-32-25-10-5-15-33-36(21)25/h1-10,13-17H,(H,34,35).
What are the key properties of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 495.46 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146522908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).