ORU

5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole

Created: 2022-05-13
Last modified:  2022-08-03

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count1
Bond Count58
Aromatic Bond Count27
2D diagram of ORU
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Chemical Component Summary

Name5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole
Systematic Name (OpenEye OEToolkits)5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanidyl-pyridin-1-ium-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole
FormulaC23 H18 Cl F N8 O S
Molecular Weight508.958
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1ncc(c1)c1cncs1
SMILESCACTVS3.385[O-][n+]1cc(ccc1[CH](CC2CC2)n3cc(cn3)c4scnc4)c5c(F)c(Cl)ccc5n6cnnn6
SMILESOpenEye OEToolkits2.0.7c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])C(CC4CC4)n5cc(cn5)c6cncs6
Canonical SMILESCACTVS3.385 [O-][n+]1cc(ccc1[C@@H](CC2CC2)n3cc(cn3)c4scnc4)c5c(F)c(Cl)ccc5n6cnnn6
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])[C@@H](CC4CC4)n5cc(cn5)c6cncs6
InChIInChI1.03 InChI=1S/C23H18ClFN8OS/c24-17-4-6-19(32-12-27-29-30-32)22(23(17)25)15-3-5-18(33(34)11-15)20(7-14-1-2-14)31-10-16(8-28-31)21-9-26-13-35-21/h3-6,8-14,20H,1-2,7H2/t20-/m1/s1
InChIKeyInChI1.03 UDBRBOWRYPFBIN-HXUWFJFHSA-N

Related Resource References

Resource NameReference
PubChem 164607229