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

C19H17F4N3O5 — CID 135304348

IUPACtert-butyl 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)oc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)nc21
InChIInChI=1S/C19H17F4N3O5/c1-18(2,3)31-14(27)8-26-15-13(30-17(26)28)5-4-12(25-15)10-6-11(20)16(24-7-10)29-9-19(21,22)23/h4-7H,8-9H2,1-3H3
InChIKeyXFPRSXWPHTVIAL-UHFFFAOYSA-N
MW443.35 g/mol
LogP3.47
Rot. Bonds5

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

tert-butyl 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate (PubChem CID 135304348) has the molecular formula C19H17F4N3O5 and a molecular weight of 443.35 g/mol. Its IUPAC name is tert-butyl 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate
PubChem CID135304348
Molecular FormulaC19H17F4N3O5
Molecular Weight443.35 g/mol
Exact Mass443.11
IUPAC Nametert-butyl 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)oc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)nc21
InChIInChI=1S/C19H17F4N3O5/c1-18(2,3)31-14(27)8-26-15-13(30-17(26)28)5-4-12(25-15)10-6-11(20)16(24-7-10)29-9-19(21,22)23/h4-7H,8-9H2,1-3H3
InChIKeyXFPRSXWPHTVIAL-UHFFFAOYSA-N
XLogP3.47
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate (CID 135304348) is tert-butyl 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate is CC(C)(C)OC(=O)Cn1c(=O)oc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)nc21.
What is the InChIKey of tert-butyl 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate?
The InChIKey is XFPRSXWPHTVIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O5/c1-18(2,3)31-14(27)8-26-15-13(30-17(26)28)5-4-12(25-15)10-6-11(20)16(24-7-10)29-9-19(21,22)23/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate?
tert-butyl 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate has a molecular weight of 443.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate is sourced from PubChem (CID 135304348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).