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SummaryGeometryRelated PDB entries

9FS

Summary
Name:5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
Formula:C20 H24 F3 N5 O
Formal charge:0
Formula weight:407.433 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
OpenEye OEToolkits2.0.65-[5-[(1~{S},5~{R})-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-yl-pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1nc(c(C(F)(F)F)cc1c2cc(n(C(C)C)n2)C3C4C3CN(C4)C5COC5)N
InChIInChI1.03InChI=1S/C20H24F3N5O/c1-10(2)28-17(18-13-6-27(7-14(13)18)12-8-29-9-12)4-16(26-28)11-3-15(20(21,22)23)19(24)25-5-11/h3-5,10,12-14,18H,6-9H2,1-2H3,(H2,24,25)/t13-,14+,18+
InChIKeyInChI1.03POFXJLUVZXIDTP-UOIKSKOESA-N
SMILES_CANONICALCACTVS3.385CC(C)n1nc(cc1C2[C@H]3CN(C[C@@H]23)C4COC4)c5cnc(N)c(c5)C(F)(F)F
SMILESCACTVS3.385CC(C)n1nc(cc1C2[CH]3CN(C[CH]23)C4COC4)c5cnc(N)c(c5)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)n1c(cc(n1)c2cc(c(nc2)N)C(F)(F)F)C3[C@H]4[C@@H]3CN(C4)C5COC5
SMILESOpenEye OEToolkits2.0.6CC(C)n1c(cc(n1)c2cc(c(nc2)N)C(F)(F)F)C3C4C3CN(C4)C5COC5

218853

PDB entries from 2024-04-24

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