CKK

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Summary

Name:N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide
Formula:C27 H27 F2 N7 O3
Formal charge:0
Molecular weight:535.545 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide
OpenEye OEToolkits1.5.0N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluoro-phenyl]carbamoyl]-2-(4-fluorophenyl)ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc1ccc(cc1)CC(=O)NC(=O)Nc5ccc(Oc4ncnn2c4c(cc2)CN3CCC(N)CC3)c(F)c5
SMILES_CANONICALCACTVS3.341NC1CCN(CC1)Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23
SMILESCACTVS3.341NC1CCN(CC1)Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3c4c(ccn4ncn3)CN5CCC(CC5)N)F
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3c4c(ccn4ncn3)CN5CCC(CC5)N)F
InChIInChI1.03InChI=1S/C27H27F2N7O3/c28-19-3-1-17(2-4-19)13-24(37)34-27(38)33-21-5-6-23(22(29)14-21)39-26-25-18(7-12-36(25)32-16-31-26)15-35-10-8-20(30)9-11-35/h1-7,12,14,16,20H,8-11,13,15,30H2,(H2,33,34,37,38)
InChIKeyInChI1.03YQQFRBUHZZNTGY-UHFFFAOYSA-N