3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole

C26H19F2N3O — CID 162221632

IUPAC3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole
SMILESCc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnn2ccccc12
InChIInChI=1S/C26H19F2N3O/c1-17-9-11-22-23(15-18-6-5-7-20(14-18)26(2,27)28)30-32-25(22)21(17)12-10-19-16-29-31-13-4-3-8-24(19)31/h3-9,11,13-14,16H,15H2,1-2H3
InChIKeyRLCDEJJCISZJNU-UHFFFAOYSA-N
MW427.45 g/mol
LogP5.89
Rot. Bonds3

About 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole

3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole (PubChem CID 162221632) has the molecular formula C26H19F2N3O and a molecular weight of 427.45 g/mol. Its IUPAC name is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole
PubChem CID162221632
Molecular FormulaC26H19F2N3O
Molecular Weight427.45 g/mol
Exact Mass427.15
IUPAC Name3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole
SMILESCc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnn2ccccc12
InChIInChI=1S/C26H19F2N3O/c1-17-9-11-22-23(15-18-6-5-7-20(14-18)26(2,27)28)30-32-25(22)21(17)12-10-19-16-29-31-13-4-3-8-24(19)31/h3-9,11,13-14,16H,15H2,1-2H3
InChIKeyRLCDEJJCISZJNU-UHFFFAOYSA-N
XLogP5.89
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[Difluoro(quinolin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)-[1,2]oxazolo[5,4-b]pyridine
CID 57691324
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 146522929
4-[1-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[4,5-c]quinolin-8-yl]-3,5-dimethyl-1,2-oxazole
CID 137643573
5-fluoro-3-(1-phenyl-1H-pyrazol-4-yl)benzo[d]isoxazole
CID 22333346
US20240190854, Example 78
CID 164915410
6-(1,5-Dimethyl-1H-pyrazol-4-yl)-3-phenyl-4-(trifluoromethyl)isoxazolo(5,4-b)pyridine
CID 29091198
6-(1-Methyl-1H-pyrazol-4-YL)-3-phenyl-4-(trifluoromethyl)isoxazolo[5,4-B]pyridine
CID 29091199
6-(1-Ethyl-1H-pyrazol-4-YL)-3-phenyl-4-(trifluoromethyl)isoxazolo[5,4-B]pyridine
CID 29091357
3-Methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole
CID 23537438
6-Fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 46830412
6-Fluoro-3-[1-(3-indazol-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 46830721
3-(1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)-7-vinyl-4,5-dihydronaphtho[1,2-c]isoxazole
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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole?
The IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole (CID 162221632) is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole.
What is the SMILES notation for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole?
The canonical SMILES for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole is Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnn2ccccc12.
What is the InChIKey of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole?
The InChIKey is RLCDEJJCISZJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O/c1-17-9-11-22-23(15-18-6-5-7-20(14-18)26(2,27)28)30-32-25(22)21(17)12-10-19-16-29-31-13-4-3-8-24(19)31/h3-9,11,13-14,16H,15H2,1-2H3.
What are the key properties of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole?
3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole has a molecular weight of 427.45 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole is sourced from PubChem (CID 162221632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).