OTL

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

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

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count62
Aromatic Bond Count27
2D diagram of OTL
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Chemical Component Summary

Name5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine
Systematic Name (OpenEye OEToolkits)5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanidyl-pyridin-1-ium
FormulaC24 H21 Cl F N9 O
Molecular Weight505.935
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1cncn1C
SMILESCACTVS3.385Cn1cncc1c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6
SMILESOpenEye OEToolkits2.0.7Cn1cncc1c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6
Canonical SMILESCACTVS3.385 Cn1cncc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6
Canonical SMILESOpenEye OEToolkits2.0.7 Cn1cncc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6
InChIInChI1.03 InChI=1S/C24H21ClFN9O/c1-32-13-27-10-22(32)17-9-29-33(11-17)21(8-15-2-3-15)19-6-4-16(12-35(19)36)23-20(34-14-28-30-31-34)7-5-18(25)24(23)26/h4-7,9-15,21H,2-3,8H2,1H3/t21-/m1/s1
InChIKeyInChI1.03 IQYPMNRUPQZQQR-OAQYLSRUSA-N

Related Resource References

Resource NameReference
PubChem 164607232