FIE

(S~6~S)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-5,7-dihydro-6H-pyrrolo[3,4-b]pyridine-6-sulfonimidoyl fluoride

Created: 2023-04-07
Last modified:  2024-06-05

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count2
Bond Count60
Aromatic Bond Count18
2D diagram of FIE
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Chemical Component Summary

Name(S~6~S)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-5,7-dihydro-6H-pyrrolo[3,4-b]pyridine-6-sulfonimidoyl fluoride
Systematic Name (OpenEye OEToolkits)[2-chloranyl-4-[(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-fluoranyl-oxidanylidene-$l^{6}-sulfanylidene)amino]phenyl]-[(2~{S})-2-phenylmorpholin-4-yl]methanone
FormulaC24 H22 Cl F N4 O3 S
Molecular Weight500.973
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)(=O)N2Cc3cccnc3C2)cc1Cl
SMILESCACTVS3.385F[S](=O)(=Nc1ccc(c(Cl)c1)C(=O)N2CCO[CH](C2)c3ccccc3)N4Cc5cccnc5C4
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C2CN(CCO2)C(=O)c3ccc(cc3Cl)N=S(=O)(N4Cc5cccnc5C4)F
Canonical SMILESCACTVS3.385 F[S@@](=O)(=Nc1ccc(c(Cl)c1)C(=O)N2CCO[C@H](C2)c3ccccc3)N4Cc5cccnc5C4
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)[C@H]2CN(CCO2)C(=O)c3ccc(cc3Cl)N=[S@@](=O)(N4Cc5cccnc5C4)F
InChIInChI1.06 InChI=1S/C24H22ClFN4O3S/c25-21-13-19(28-34(26,32)30-14-18-7-4-10-27-22(18)15-30)8-9-20(21)24(31)29-11-12-33-23(16-29)17-5-2-1-3-6-17/h1-10,13,23H,11-12,14-16H2/t23-,34-/m1/s1
InChIKeyInChI1.06 PGHSSRGHLFIKLE-GRMGDBHTSA-N

Related Resource References

Resource NameReference
PubChem 171393587