ethyl 3-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]benzoate

C20H14Cl2F2N4O3 — CID 70881250

IUPACethyl 3-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2noc(-c3cn4cc(C(C)(F)F)cc(Cl)c4n3)n2)c(Cl)c1
InChIInChI=1S/C20H14Cl2F2N4O3/c1-3-30-19(29)10-4-5-12(13(21)6-10)16-26-18(31-27-16)15-9-28-8-11(20(2,23)24)7-14(22)17(28)25-15/h4-9H,3H2,1-2H3
InChIKeyCKKQLSKRLBYUEU-UHFFFAOYSA-N
MW467.26 g/mol
LogP5.65
Rot. Bonds5

About ethyl 3-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]benzoate

ethyl 3-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 70881250) has the molecular formula C20H14Cl2F2N4O3 and a molecular weight of 467.26 g/mol. Its IUPAC name is ethyl 3-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID70881250
Molecular FormulaC20H14Cl2F2N4O3
Molecular Weight467.26 g/mol
Exact Mass466.04
IUPAC Nameethyl 3-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2noc(-c3cn4cc(C(C)(F)F)cc(Cl)c4n3)n2)c(Cl)c1
InChIInChI=1S/C20H14Cl2F2N4O3/c1-3-30-19(29)10-4-5-12(13(21)6-10)16-26-18(31-27-16)15-9-28-8-11(20(2,23)24)7-14(22)17(28)25-15/h4-9H,3H2,1-2H3
InChIKeyCKKQLSKRLBYUEU-UHFFFAOYSA-N
XLogP5.65
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.26
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of ethyl 3-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]benzoate (CID 70881250) is ethyl 3-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]benzoate is CCOC(=O)c1ccc(-c2noc(-c3cn4cc(C(C)(F)F)cc(Cl)c4n3)n2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is CKKQLSKRLBYUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F2N4O3/c1-3-30-19(29)10-4-5-12(13(21)6-10)16-26-18(31-27-16)15-9-28-8-11(20(2,23)24)7-14(22)17(28)25-15/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 3-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]benzoate?
ethyl 3-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 467.26 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 70881250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).