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SummaryGeometryRelated PDB entries

A1CGX

Summary
Name:(3R,4R)-4-{(5M)-5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}pyrrolidin-3-ol
Formula:C28 H28 F3 N5 O2
Formal charge:0
Formula weight:523.549 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3R,4R)-4-{(5M)-5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}pyrrolidin-3-ol
OpenEye OEToolkits3.1.0.0(3~{R},4~{R})-4-[5-[2-(2-methyl-5-propan-2-yl-phenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-3-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CC(C)c1cc(Oc2nccc(n2)c2c(ncn2C2CNCC2O)c2ccc(cc2)C(F)(F)F)c(C)cc1
InChIInChI1.06InChI=1S/C28H28F3N5O2/c1-16(2)19-5-4-17(3)24(12-19)38-27-33-11-10-21(35-27)26-25(18-6-8-20(9-7-18)28(29,30)31)34-15-36(26)22-13-32-14-23(22)37/h4-12,15-16,22-23,32,37H,13-14H2,1-3H3/t22-,23-/m1/s1
InChIKeyInChI1.06RKTAGQJOESGUNE-DHIUTWEWSA-N
SMILES_CANONICALCACTVS3.385CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(cc4)C(F)(F)F)[C@@H]5CNC[C@H]5O)c1
SMILESCACTVS3.385CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(cc4)C(F)(F)F)[CH]5CNC[CH]5O)c1
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1ccc(cc1Oc2nccc(n2)c3c(ncn3[C@@H]4CNC[C@H]4O)c5ccc(cc5)C(F)(F)F)C(C)C
SMILESOpenEye OEToolkits3.1.0.0Cc1ccc(cc1Oc2nccc(n2)c3c(ncn3C4CNCC4O)c5ccc(cc5)C(F)(F)F)C(C)C

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PDB entries from 2026-07-22

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