2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid

C15H9F4N3O5 — CID 135304349

IUPAC2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)nc21
InChIInChI=1S/C15H9F4N3O5/c16-8-3-7(4-20-13(8)26-6-15(17,18)19)9-1-2-10-12(21-9)22(5-11(23)24)14(25)27-10/h1-4H,5-6H2,(H,23,24)
InChIKeyOODHDTHIGXCCDZ-UHFFFAOYSA-N
MW387.25 g/mol
LogP2.22
Rot. Bonds5

About 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid

2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid (PubChem CID 135304349) has the molecular formula C15H9F4N3O5 and a molecular weight of 387.25 g/mol. Its IUPAC name is 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid
PubChem CID135304349
Molecular FormulaC15H9F4N3O5
Molecular Weight387.25 g/mol
Exact Mass387.05
IUPAC Name2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)nc21
InChIInChI=1S/C15H9F4N3O5/c16-8-3-7(4-20-13(8)26-6-15(17,18)19)9-1-2-10-12(21-9)22(5-11(23)24)14(25)27-10/h1-4H,5-6H2,(H,23,24)
InChIKeyOODHDTHIGXCCDZ-UHFFFAOYSA-N
XLogP2.22
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid (CID 135304349) is 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid is O=C(O)Cn1c(=O)oc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)nc21.
What is the InChIKey of 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid?
The InChIKey is OODHDTHIGXCCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N3O5/c16-8-3-7(4-20-13(8)26-6-15(17,18)19)9-1-2-10-12(21-9)22(5-11(23)24)14(25)27-10/h1-4H,5-6H2,(H,23,24).
What are the key properties of 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid?
2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid has a molecular weight of 387.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 135304349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).