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

C24H16F3N5O — CID 146522911

IUPAC7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cccc(CC(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
InChIInChI=1S/C24H16F3N5O/c1-15-7-9-20-22(19(15)10-8-18-14-28-21-6-3-11-29-32(18)21)33-31-23(20)30-17-5-2-4-16(12-17)13-24(25,26)27/h2-7,9,11-12,14H,13H2,1H3,(H,30,31)
InChIKeySIYKMWVTEOKUGS-UHFFFAOYSA-N
MW447.42 g/mol
LogP5.43
Rot. Bonds3

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

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 146522911) has the molecular formula C24H16F3N5O and a molecular weight of 447.42 g/mol. Its IUPAC name is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-benzoxazol-3-amine
PubChem CID146522911
Molecular FormulaC24H16F3N5O
Molecular Weight447.42 g/mol
Exact Mass447.13
IUPAC Name7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cccc(CC(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
InChIInChI=1S/C24H16F3N5O/c1-15-7-9-20-22(19(15)10-8-18-14-28-21-6-3-11-29-32(18)21)33-31-23(20)30-17-5-2-4-16(12-17)13-24(25,26)27/h2-7,9,11-12,14H,13H2,1H3,(H,30,31)
InChIKeySIYKMWVTEOKUGS-UHFFFAOYSA-N
XLogP5.43
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 55.43
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-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-benzoxazol-3-amine (CID 146522911) is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cccc(CC(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.
What is the InChIKey of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-benzoxazol-3-amine?
The InChIKey is SIYKMWVTEOKUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O/c1-15-7-9-20-22(19(15)10-8-18-14-28-21-6-3-11-29-32(18)21)33-31-23(20)30-17-5-2-4-16(12-17)13-24(25,26)27/h2-7,9,11-12,14H,13H2,1H3,(H,30,31).
What are the key properties of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-benzoxazol-3-amine?
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 447.42 g/mol, XLogP of 5.43, 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-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146522911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).