6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine

C17H13F5N4O2 — CID 153370824

IUPAC6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOC(F)(F)c1nnc2ccc(-c3cnc(OC4CC(F)(F)C4)c(F)c3)cn12
InChIInChI=1S/C17H13F5N4O2/c1-27-17(21,22)15-25-24-13-3-2-9(8-26(13)15)10-4-12(18)14(23-7-10)28-11-5-16(19,20)6-11/h2-4,7-8,11H,5-6H2,1H3
InChIKeyBHYZVTYBDZYUSW-UHFFFAOYSA-N
MW400.31 g/mol
LogP3.80
Rot. Bonds5

About 6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine

6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 153370824) has the molecular formula C17H13F5N4O2 and a molecular weight of 400.31 g/mol. Its IUPAC name is 6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID153370824
Molecular FormulaC17H13F5N4O2
Molecular Weight400.31 g/mol
Exact Mass400.10
IUPAC Name6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOC(F)(F)c1nnc2ccc(-c3cnc(OC4CC(F)(F)C4)c(F)c3)cn12
InChIInChI=1S/C17H13F5N4O2/c1-27-17(21,22)15-25-24-13-3-2-9(8-26(13)15)10-4-12(18)14(23-7-10)28-11-5-16(19,20)6-11/h2-4,7-8,11H,5-6H2,1H3
InChIKeyBHYZVTYBDZYUSW-UHFFFAOYSA-N
XLogP3.80
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 153370824) is 6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine is COC(F)(F)c1nnc2ccc(-c3cnc(OC4CC(F)(F)C4)c(F)c3)cn12.
What is the InChIKey of 6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is BHYZVTYBDZYUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N4O2/c1-27-17(21,22)15-25-24-13-3-2-9(8-26(13)15)10-4-12(18)14(23-7-10)28-11-5-16(19,20)6-11/h2-4,7-8,11H,5-6H2,1H3.
What are the key properties of 6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 400.31 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 153370824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).