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SummaryGeometryRelated PDB entries

Y7W

Summary
Name:pirtobrutinib
Synonyms:5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide
Formula:C22 H21 F4 N5 O3
Formal charge:0
Formula weight:479.427 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide
OpenEye OEToolkits2.0.75-azanyl-3-[4-[[(5-fluoranyl-2-methoxy-phenyl)carbonylamino]methyl]phenyl]-1-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]pyrazole-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)C(C)n1nc(c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c(c1N)C(N)=O
InChIInChI1.06InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1
InChIKeyInChI1.06FWZAWAUZXYCBKZ-NSHDSACASA-N
SMILES_CANONICALCACTVS3.385COc1ccc(F)cc1C(=O)NCc2ccc(cc2)c3nn([C@@H](C)C(F)(F)F)c(N)c3C(N)=O
SMILESCACTVS3.385COc1ccc(F)cc1C(=O)NCc2ccc(cc2)c3nn([CH](C)C(F)(F)F)c(N)c3C(N)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H](C(F)(F)F)n1c(c(c(n1)c2ccc(cc2)CNC(=O)c3cc(ccc3OC)F)C(=O)N)N
SMILESOpenEye OEToolkits2.0.7CC(C(F)(F)F)n1c(c(c(n1)c2ccc(cc2)CNC(=O)c3cc(ccc3OC)F)C(=O)N)N

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PDB entries from 2024-07-10

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