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SummaryGeometryRelated PDB entries

MA9

Summary
Name:(3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE
Formula:C22 H21 F3 N4 O2 S
Formal charge:0
Formula weight:462.488 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3R,4R)-1-{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl}-4-(2,4,5-trifluorophenyl)piperidin-3-amine
OpenEye OEToolkits1.5.0(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(c1cccc(c1)c2ncnc(c2)N4CCC(c3cc(F)c(F)cc3F)C(N)C4)C
SMILES_CANONICALCACTVS3.341C[S](=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[C@@H]([C@@H](N)C3)c4cc(F)c(F)cc4F
SMILESCACTVS3.341C[S](=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[CH]([CH](N)C3)c4cc(F)c(F)cc4F
SMILES_CANONICALOpenEye OEToolkits1.5.0CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[C@@H]([C@H](C3)N)c4cc(c(cc4F)F)F
SMILESOpenEye OEToolkits1.5.0CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CCC(C(C3)N)c4cc(c(cc4F)F)F
InChIInChI1.03InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1
InChIKeyInChI1.03GOBIXGZJSMAOFV-QRWLVFNGSA-N

248636

PDB entries from 2026-02-04

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