3-[difluoro(pyridin-4-ylmethoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine

C20H13F5N4O2 — CID 50908508

IUPAC3-[difluoro(pyridin-4-ylmethoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)OCc4ccncc4)n3c2)cc1
InChIInChI=1S/C20H13F5N4O2/c21-19(22,30-12-13-7-9-26-10-8-13)18-28-27-17-6-3-15(11-29(17)18)14-1-4-16(5-2-14)31-20(23,24)25/h1-11H,12H2
InChIKeyYTLYIZJMWDUHDX-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.96
Rot. Bonds6

About 3-[difluoro(pyridin-4-ylmethoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine

3-[difluoro(pyridin-4-ylmethoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 50908508) has the molecular formula C20H13F5N4O2 and a molecular weight of 436.34 g/mol. Its IUPAC name is 3-[difluoro(pyridin-4-ylmethoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[difluoro(pyridin-4-ylmethoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID50908508
Molecular FormulaC20H13F5N4O2
Molecular Weight436.34 g/mol
Exact Mass436.10
IUPAC Name3-[difluoro(pyridin-4-ylmethoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)OCc4ccncc4)n3c2)cc1
InChIInChI=1S/C20H13F5N4O2/c21-19(22,30-12-13-7-9-26-10-8-13)18-28-27-17-6-3-15(11-29(17)18)14-1-4-16(5-2-14)31-20(23,24)25/h1-11H,12H2
InChIKeyYTLYIZJMWDUHDX-UHFFFAOYSA-N
XLogP4.96
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(pyridin-4-ylmethoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[difluoro(pyridin-4-ylmethoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 50908508) is 3-[difluoro(pyridin-4-ylmethoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[difluoro(pyridin-4-ylmethoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[difluoro(pyridin-4-ylmethoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)OCc4ccncc4)n3c2)cc1.
What is the InChIKey of 3-[difluoro(pyridin-4-ylmethoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is YTLYIZJMWDUHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N4O2/c21-19(22,30-12-13-7-9-26-10-8-13)18-28-27-17-6-3-15(11-29(17)18)14-1-4-16(5-2-14)31-20(23,24)25/h1-11H,12H2.
What are the key properties of 3-[difluoro(pyridin-4-ylmethoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[difluoro(pyridin-4-ylmethoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 436.34 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(pyridin-4-ylmethoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 50908508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).