5-[5-[3-(4-chloro-2,6-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate

C17H11ClF2N3O3- — CID 148619635

IUPAC5-[5-[3-(4-chloro-2,6-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate
SMILES[O-]c1cc(-c2cnc(OC3CC(c4c(F)cc(Cl)cc4F)C3)cn2)on1
InChIInChI=1S/C17H12ClF2N3O3/c18-9-3-11(19)17(12(20)4-9)8-1-10(2-8)25-16-7-21-13(6-22-16)14-5-15(24)23-26-14/h3-8,10H,1-2H2,(H,23,24)/p-1
InChIKeyNGADFVJTZNVLEK-UHFFFAOYSA-M
MW378.74 g/mol
LogP3.46
Rot. Bonds4

About 5-[5-[3-(4-chloro-2,6-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate

5-[5-[3-(4-chloro-2,6-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate (PubChem CID 148619635) has the molecular formula C17H11ClF2N3O3- and a molecular weight of 378.74 g/mol. Its IUPAC name is 5-[5-[3-(4-chloro-2,6-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate.

Molecular Properties

Compound Name5-[5-[3-(4-chloro-2,6-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate
PubChem CID148619635
Molecular FormulaC17H11ClF2N3O3-
Molecular Weight378.74 g/mol
Exact Mass378.05
IUPAC Name5-[5-[3-(4-chloro-2,6-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate
SMILES[O-]c1cc(-c2cnc(OC3CC(c4c(F)cc(Cl)cc4F)C3)cn2)on1
InChIInChI=1S/C17H12ClF2N3O3/c18-9-3-11(19)17(12(20)4-9)8-1-10(2-8)25-16-7-21-13(6-22-16)14-5-15(24)23-26-14/h3-8,10H,1-2H2,(H,23,24)/p-1
InChIKeyNGADFVJTZNVLEK-UHFFFAOYSA-M
XLogP3.46
TPSA84.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.74
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(4-chloro-2,6-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate?
The IUPAC name of 5-[5-[3-(4-chloro-2,6-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate (CID 148619635) is 5-[5-[3-(4-chloro-2,6-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate.
What is the SMILES notation for 5-[5-[3-(4-chloro-2,6-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate?
The canonical SMILES for 5-[5-[3-(4-chloro-2,6-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate is [O-]c1cc(-c2cnc(OC3CC(c4c(F)cc(Cl)cc4F)C3)cn2)on1.
What is the InChIKey of 5-[5-[3-(4-chloro-2,6-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate?
The InChIKey is NGADFVJTZNVLEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12ClF2N3O3/c18-9-3-11(19)17(12(20)4-9)8-1-10(2-8)25-16-7-21-13(6-22-16)14-5-15(24)23-26-14/h3-8,10H,1-2H2,(H,23,24)/p-1.
What are the key properties of 5-[5-[3-(4-chloro-2,6-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate?
5-[5-[3-(4-chloro-2,6-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate has a molecular weight of 378.74 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(4-chloro-2,6-difluorophenyl)cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate is sourced from PubChem (CID 148619635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).