KXY

(2R)-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)ethanamide

Created: 2022-06-07
Last modified:  2022-10-19

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Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count1
Bond Count93
Aromatic Bond Count26
2D diagram of KXY
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Chemical Component Summary

Name(2R)-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)ethanamide
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-~{N}-(1,3-thiazol-2-yl)ethanamide
FormulaC37 H37 F2 N7 O2 S
Molecular Weight681.797
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1c(cc(C(F)F)c2cn(nc12)[CH](C(=O)Nc3sccn3)c4ncn5c4CCC56CC6)C#Cc7ccc(CN8CCC(CO)CC8)cc7
SMILESOpenEye OEToolkits2.0.7Cc1c(cc(c2c1nn(c2)C(c3c4n(cn3)C5(CC4)CC5)C(=O)Nc6nccs6)C(F)F)C#Cc7ccc(cc7)CN8CCC(CC8)CO
Canonical SMILESCACTVS3.385 Cc1c(cc(C(F)F)c2cn(nc12)[C@@H](C(=O)Nc3sccn3)c4ncn5c4CCC56CC6)C#Cc7ccc(CN8CCC(CO)CC8)cc7
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(cc(c2c1nn(c2)[C@H](c3c4n(cn3)C5(CC4)CC5)C(=O)Nc6nccs6)C(F)F)C#Cc7ccc(cc7)CN8CCC(CC8)CO
InChIInChI1.06 InChI=1S/C37H37F2N7O2S/c1-23-27(7-6-24-2-4-25(5-3-24)19-44-15-9-26(21-47)10-16-44)18-28(34(38)39)29-20-46(43-31(23)29)33(35(48)42-36-40-14-17-49-36)32-30-8-11-37(12-13-37)45(30)22-41-32/h2-5,14,17-18,20,22,26,33-34,47H,8-13,15-16,19,21H2,1H3,(H,40,42,48)/t33-/m1/s1
InChIKeyInChI1.06 XGCQKFFIRIFVIZ-MGBGTMOVSA-N

Related Resource References

Resource NameReference
PubChem 165412415