[(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron

C19H12Cl3F3N4O6S — CID 173096632

IUPAC[(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron
SMILESC[C@@H](COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)cc1Cl)OS(=O)(=O)[O-].[H+]
InChIInChI=1S/C19H12Cl3F3N4O6S/c1-8(35-36(30,31)32)7-33-15-4-11(20)10(3-12(15)21)16-27-18(34-28-16)14-6-29-5-9(19(23,24)25)2-13(22)17(29)26-14/h2-6,8H,7H2,1H3,(H,30,31,32)/t8-/m0/s1
InChIKeyRSXYLSLWKJEBCT-QMMMGPOBSA-N
MW587.75 g/mol
LogP5.39
Rot. Bonds7

About [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron

[(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron (PubChem CID 173096632) has the molecular formula C19H12Cl3F3N4O6S and a molecular weight of 587.75 g/mol. Its IUPAC name is [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron.

Molecular Properties

Compound Name[(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron
PubChem CID173096632
Molecular FormulaC19H12Cl3F3N4O6S
Molecular Weight587.75 g/mol
Exact Mass585.95
IUPAC Name[(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron
SMILESC[C@@H](COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)cc1Cl)OS(=O)(=O)[O-].[H+]
InChIInChI=1S/C19H12Cl3F3N4O6S/c1-8(35-36(30,31)32)7-33-15-4-11(20)10(3-12(15)21)16-27-18(34-28-16)14-6-29-5-9(19(23,24)25)2-13(22)17(29)26-14/h2-6,8H,7H2,1H3,(H,30,31,32)/t8-/m0/s1
InChIKeyRSXYLSLWKJEBCT-QMMMGPOBSA-N
XLogP5.39
TPSA131.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.75
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron?
The IUPAC name of [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron (CID 173096632) is [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron.
What is the SMILES notation for [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron?
The canonical SMILES for [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron is C[C@@H](COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)cc1Cl)OS(=O)(=O)[O-].[H+].
What is the InChIKey of [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron?
The InChIKey is RSXYLSLWKJEBCT-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H12Cl3F3N4O6S/c1-8(35-36(30,31)32)7-33-15-4-11(20)10(3-12(15)21)16-27-18(34-28-16)14-6-29-5-9(19(23,24)25)2-13(22)17(29)26-14/h2-6,8H,7H2,1H3,(H,30,31,32)/t8-/m0/s1.
What are the key properties of [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron?
[(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron has a molecular weight of 587.75 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron is sourced from PubChem (CID 173096632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).