3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid

C20H13Cl3F2N4O5 — CID 70881268

IUPAC3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid
SMILESCC(F)(F)c1cc(Cl)c2nc(-c3nc(-c4cc(Cl)c(OCC(O)C(=O)O)cc4Cl)no3)cn2c1
InChIInChI=1S/C20H13Cl3F2N4O5/c1-20(24,25)8-2-12(23)17-26-13(6-29(17)5-8)18-27-16(28-34-18)9-3-11(22)15(4-10(9)21)33-7-14(30)19(31)32/h2-6,14,30H,7H2,1H3,(H,31,32)
InChIKeyCAXUQMNSSGQNFM-UHFFFAOYSA-N
MW533.70 g/mol
LogP4.95
Rot. Bonds7

About 3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid

3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid (PubChem CID 70881268) has the molecular formula C20H13Cl3F2N4O5 and a molecular weight of 533.70 g/mol. Its IUPAC name is 3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid
PubChem CID70881268
Molecular FormulaC20H13Cl3F2N4O5
Molecular Weight533.70 g/mol
Exact Mass531.99
IUPAC Name3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid
SMILESCC(F)(F)c1cc(Cl)c2nc(-c3nc(-c4cc(Cl)c(OCC(O)C(=O)O)cc4Cl)no3)cn2c1
InChIInChI=1S/C20H13Cl3F2N4O5/c1-20(24,25)8-2-12(23)17-26-13(6-29(17)5-8)18-27-16(28-34-18)9-3-11(22)15(4-10(9)21)33-7-14(30)19(31)32/h2-6,14,30H,7H2,1H3,(H,31,32)
InChIKeyCAXUQMNSSGQNFM-UHFFFAOYSA-N
XLogP4.95
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid?
The IUPAC name of 3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid (CID 70881268) is 3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid is CC(F)(F)c1cc(Cl)c2nc(-c3nc(-c4cc(Cl)c(OCC(O)C(=O)O)cc4Cl)no3)cn2c1.
What is the InChIKey of 3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid?
The InChIKey is CAXUQMNSSGQNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3F2N4O5/c1-20(24,25)8-2-12(23)17-26-13(6-29(17)5-8)18-27-16(28-34-18)9-3-11(22)15(4-10(9)21)33-7-14(30)19(31)32/h2-6,14,30H,7H2,1H3,(H,31,32).
What are the key properties of 3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid?
3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid has a molecular weight of 533.70 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid is sourced from PubChem (CID 70881268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).