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SummaryGeometryRelated PDB entries

A1CHH

Summary
Name:4-{5-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-2-(4-fluorophenyl)-1H-pyrrol-3-yl}pyridine
Formula:C22 H24 F N3
Formal charge:0
Formula weight:349.444 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.524-{5-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-2-(4-fluorophenyl)-1H-pyrrol-3-yl}pyridine
OpenEye OEToolkits3.1.0.04-[5-[(3~{S},4~{R})-1,3-dimethylpiperidin-4-yl]-2-(4-fluorophenyl)-1~{H}-pyrrol-3-yl]pyridine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CC1CN(C)CCC1c1cc(c2ccncc2)c([NH]1)c1ccc(F)cc1
InChIInChI1.06InChI=1S/C22H24FN3/c1-15-14-26(2)12-9-19(15)21-13-20(16-7-10-24-11-8-16)22(25-21)17-3-5-18(23)6-4-17/h3-8,10-11,13,15,19,25H,9,12,14H2,1-2H3/t15-,19-/m1/s1
InChIKeyInChI1.06UDIQYIHUTCZQHW-DNVCBOLYSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CN(C)CC[C@H]1c2[nH]c(c3ccc(F)cc3)c(c2)c4ccncc4
SMILESCACTVS3.385C[CH]1CN(C)CC[CH]1c2[nH]c(c3ccc(F)cc3)c(c2)c4ccncc4
SMILES_CANONICALOpenEye OEToolkits3.1.0.0C[C@@H]1CN(CC[C@H]1c2cc(c([nH]2)c3ccc(cc3)F)c4ccncc4)C
SMILESOpenEye OEToolkits3.1.0.0CC1CN(CCC1c2cc(c([nH]2)c3ccc(cc3)F)c4ccncc4)C

257179

PDB entries from 2026-07-29

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