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SummaryGeometryRelated PDB entries

9FV

Summary
Name:5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
Formula:C20 H26 F3 N5 O
Formal charge:0
Formula weight:409.449 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
OpenEye OEToolkits2.0.65-[5-[1-(oxetan-3-yl)piperidin-4-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)C3CCN(CC3)C4COC4)N
InChIInChI1.03InChI=1S/C20H26F3N5O/c1-12(2)28-18(13-3-5-27(6-4-13)15-10-29-11-15)8-17(26-28)14-7-16(20(21,22)23)19(24)25-9-14/h7-9,12-13,15H,3-6,10-11H2,1-2H3,(H2,24,25)
InChIKeyInChI1.03TWYUPZIQFNEHLH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)n1nc(cc1C2CCN(CC2)C3COC3)c4cnc(N)c(c4)C(F)(F)F
SMILESCACTVS3.385CC(C)n1nc(cc1C2CCN(CC2)C3COC3)c4cnc(N)c(c4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)n1c(cc(n1)c2cc(c(nc2)N)C(F)(F)F)C3CCN(CC3)C4COC4
SMILESOpenEye OEToolkits2.0.6CC(C)n1c(cc(n1)c2cc(c(nc2)N)C(F)(F)F)C3CCN(CC3)C4COC4

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PDB entries from 2024-07-10

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