3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol

C19H13BrCl2F2N4O4 — CID 90893199

IUPAC3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol
SMILESOCC(O)COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)F)cc(Br)c4n3)n2)cc1Cl
InChIInChI=1S/C19H13BrCl2F2N4O4/c20-11-1-8(16(23)24)4-28-5-14(25-18(11)28)19-26-17(27-32-19)10-2-13(22)15(3-12(10)21)31-7-9(30)6-29/h1-5,9,16,29-30H,6-7H2
InChIKeyJXRUATOVWRKDES-UHFFFAOYSA-N
MW550.14 g/mol
LogP4.79
Rot. Bonds7

About 3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol

3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol (PubChem CID 90893199) has the molecular formula C19H13BrCl2F2N4O4 and a molecular weight of 550.14 g/mol. Its IUPAC name is 3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol
PubChem CID90893199
Molecular FormulaC19H13BrCl2F2N4O4
Molecular Weight550.14 g/mol
Exact Mass547.95
IUPAC Name3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol
SMILESOCC(O)COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)F)cc(Br)c4n3)n2)cc1Cl
InChIInChI=1S/C19H13BrCl2F2N4O4/c20-11-1-8(16(23)24)4-28-5-14(25-18(11)28)19-26-17(27-32-19)10-2-13(22)15(3-12(10)21)31-7-9(30)6-29/h1-5,9,16,29-30H,6-7H2
InChIKeyJXRUATOVWRKDES-UHFFFAOYSA-N
XLogP4.79
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.14
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol (CID 90893199) is 3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol is OCC(O)COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)F)cc(Br)c4n3)n2)cc1Cl.
What is the InChIKey of 3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol?
The InChIKey is JXRUATOVWRKDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrCl2F2N4O4/c20-11-1-8(16(23)24)4-28-5-14(25-18(11)28)19-26-17(27-32-19)10-2-13(22)15(3-12(10)21)31-7-9(30)6-29/h1-5,9,16,29-30H,6-7H2.
What are the key properties of 3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol?
3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol has a molecular weight of 550.14 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol is sourced from PubChem (CID 90893199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).