6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

C24H15F3N4O — CID 146487077

IUPAC6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1cnn2ccccc12
InChIInChI=1S/C24H15F3N4O/c1-15-8-10-20-22(19(15)11-9-16-14-28-31-12-3-2-7-21(16)31)32-30-23(20)29-18-6-4-5-17(13-18)24(25,26)27/h2-8,10,12-14H,1H3,(H,29,30)
InChIKeyWCLBNXXSRGEDGZ-UHFFFAOYSA-N
MW432.41 g/mol
LogP5.95
Rot. Bonds2

About 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 146487077) has the molecular formula C24H15F3N4O and a molecular weight of 432.41 g/mol. Its IUPAC name is 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
PubChem CID146487077
Molecular FormulaC24H15F3N4O
Molecular Weight432.41 g/mol
Exact Mass432.12
IUPAC Name6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1cnn2ccccc12
InChIInChI=1S/C24H15F3N4O/c1-15-8-10-20-22(19(15)11-9-16-14-28-31-12-3-2-7-21(16)31)32-30-23(20)29-18-6-4-5-17(13-18)24(25,26)27/h2-8,10,12-14H,1H3,(H,29,30)
InChIKeyWCLBNXXSRGEDGZ-UHFFFAOYSA-N
XLogP5.95
TPSA55.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.41
LogP ≤ 55.95
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 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 146487077) is 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1cnn2ccccc12.
What is the InChIKey of 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The InChIKey is WCLBNXXSRGEDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O/c1-15-8-10-20-22(19(15)11-9-16-14-28-31-12-3-2-7-21(16)31)32-30-23(20)29-18-6-4-5-17(13-18)24(25,26)27/h2-8,10,12-14H,1H3,(H,29,30).
What are the key properties of 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 432.41 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146487077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).