3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole

C24H16F5N5O3 — CID 50905972

IUPAC3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole
SMILESFC(F)(F)COc1ccc(-c2ccc3nnc(C(F)(F)OCc4cc(-c5ccccc5)on4)n3c2)cn1
InChIInChI=1S/C24H16F5N5O3/c25-23(26,27)14-35-21-9-7-16(11-30-21)17-6-8-20-31-32-22(34(20)12-17)24(28,29)36-13-18-10-19(37-33-18)15-4-2-1-3-5-15/h1-12H,13-14H2
InChIKeyLXQQBOQMXIDUDS-UHFFFAOYSA-N
MW517.41 g/mol
LogP5.65
Rot. Bonds8

About 3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole

3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole (PubChem CID 50905972) has the molecular formula C24H16F5N5O3 and a molecular weight of 517.41 g/mol. Its IUPAC name is 3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole
PubChem CID50905972
Molecular FormulaC24H16F5N5O3
Molecular Weight517.41 g/mol
Exact Mass517.12
IUPAC Name3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole
SMILESFC(F)(F)COc1ccc(-c2ccc3nnc(C(F)(F)OCc4cc(-c5ccccc5)on4)n3c2)cn1
InChIInChI=1S/C24H16F5N5O3/c25-23(26,27)14-35-21-9-7-16(11-30-21)17-6-8-20-31-32-22(34(20)12-17)24(28,29)36-13-18-10-19(37-33-18)15-4-2-1-3-5-15/h1-12H,13-14H2
InChIKeyLXQQBOQMXIDUDS-UHFFFAOYSA-N
XLogP5.65
TPSA87.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole?
The IUPAC name of 3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole (CID 50905972) is 3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole.
What is the SMILES notation for 3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole?
The canonical SMILES for 3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole is FC(F)(F)COc1ccc(-c2ccc3nnc(C(F)(F)OCc4cc(-c5ccccc5)on4)n3c2)cn1.
What is the InChIKey of 3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole?
The InChIKey is LXQQBOQMXIDUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F5N5O3/c25-23(26,27)14-35-21-9-7-16(11-30-21)17-6-8-20-31-32-22(34(20)12-17)24(28,29)36-13-18-10-19(37-33-18)15-4-2-1-3-5-15/h1-12H,13-14H2.
What are the key properties of 3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole?
3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole has a molecular weight of 517.41 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[difluoro-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]methyl]-5-phenyl-1,2-oxazole is sourced from PubChem (CID 50905972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).