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SummaryGeometryRelated PDB entries

A1CGY

Summary
Name:(1R,3S)-3-{(5M)-5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}cyclopentan-1-amine
Formula:C29 H30 F3 N5 O
Formal charge:0
Formula weight:521.577 Da
Component type:non-polymer

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CC(C)c1cc(Oc2nccc(n2)c2c(ncn2C2CC(N)CC2)c2ccc(cc2)C(F)(F)F)c(C)cc1
InChIInChI1.06InChI=1S/C29H30F3N5O/c1-17(2)20-5-4-18(3)25(14-20)38-28-34-13-12-24(36-28)27-26(19-6-8-21(9-7-19)29(30,31)32)35-16-37(27)23-11-10-22(33)15-23/h4-9,12-14,16-17,22-23H,10-11,15,33H2,1-3H3/t22-,23+/m1/s1
InChIKeyInChI1.06QWXTUUVVXCVDTF-PKTZIBPZSA-N
SMILES_CANONICALCACTVS3.385CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(cc4)C(F)(F)F)[C@H]5CC[C@@H](N)C5)c1
SMILESCACTVS3.385CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(cc4)C(F)(F)F)[CH]5CC[CH](N)C5)c1
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1ccc(cc1Oc2nccc(n2)c3c(ncn3[C@H]4CC[C@H](C4)N)c5ccc(cc5)C(F)(F)F)C(C)C
SMILESOpenEye OEToolkits3.1.0.0Cc1ccc(cc1Oc2nccc(n2)c3c(ncn3C4CCC(C4)N)c5ccc(cc5)C(F)(F)F)C(C)C

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PDB entries from 2026-07-22

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