7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

C23H14F3N5O — CID 146522850

IUPAC7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3ccc(C(F)(F)F)cc3)noc2c1C#Cc1cnc2cccnn12
InChIInChI=1S/C23H14F3N5O/c1-14-4-10-19-21(18(14)11-9-17-13-27-20-3-2-12-28-31(17)20)32-30-22(19)29-16-7-5-15(6-8-16)23(24,25)26/h2-8,10,12-13H,1H3,(H,29,30)
InChIKeyUQRULMOUUBZCHF-UHFFFAOYSA-N
MW433.39 g/mol
LogP5.34
Rot. Bonds2

About 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 146522850) has the molecular formula C23H14F3N5O and a molecular weight of 433.39 g/mol. Its IUPAC name is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
PubChem CID146522850
Molecular FormulaC23H14F3N5O
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3ccc(C(F)(F)F)cc3)noc2c1C#Cc1cnc2cccnn12
InChIInChI=1S/C23H14F3N5O/c1-14-4-10-19-21(18(14)11-9-17-13-27-20-3-2-12-28-31(17)20)32-30-22(19)29-16-7-5-15(6-8-16)23(24,25)26/h2-8,10,12-13H,1H3,(H,29,30)
InChIKeyUQRULMOUUBZCHF-UHFFFAOYSA-N
XLogP5.34
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 55.34
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-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 146522850) is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3ccc(C(F)(F)F)cc3)noc2c1C#Cc1cnc2cccnn12.
What is the InChIKey of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The InChIKey is UQRULMOUUBZCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O/c1-14-4-10-19-21(18(14)11-9-17-13-27-20-3-2-12-28-31(17)20)32-30-22(19)29-16-7-5-15(6-8-16)23(24,25)26/h2-8,10,12-13H,1H3,(H,29,30).
What are the key properties of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 433.39 g/mol, XLogP of 5.34, 2 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-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146522850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).