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SummaryGeometryRelated PDB entries

A1CR2

Summary
Name:(4P)-4-{3-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}-5-ethynyl-6-fluoronaphthalen-2-ol
Formula:C25 H21 F2 N5 O
Formal charge:0
Formula weight:445.464 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(4P)-4-{3-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}-5-ethynyl-6-fluoronaphthalen-2-ol
OpenEye OEToolkits3.1.0.04-[3-[(1~{S},4~{S})-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoranyl-1-methyl-pyrazolo[4,3-c]pyridin-6-yl]-5-ethynyl-6-fluoranyl-naphthalen-2-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52C#Cc1c2c(ccc1F)cc(O)cc2c1ncc2c(c1F)n(C)nc2N1CC2CCC1CN2
InChIInChI1.06InChI=1S/C25H21F2N5O/c1-3-17-20(26)7-4-13-8-16(33)9-18(21(13)17)23-22(27)24-19(11-29-23)25(30-31(24)2)32-12-14-5-6-15(32)10-28-14/h1,4,7-9,11,14-15,28,33H,5-6,10,12H2,2H3/t14-,15-/m0/s1
InChIKeyInChI1.06UYSCCLKJAPAKEQ-GJZGRUSLSA-N
SMILES_CANONICALCACTVS3.385Cn1nc(N2C[C@@H]3CC[C@H]2CN3)c4cnc(c(F)c14)c5cc(O)cc6ccc(F)c(C#C)c56
SMILESCACTVS3.385Cn1nc(N2C[CH]3CC[CH]2CN3)c4cnc(c(F)c14)c5cc(O)cc6ccc(F)c(C#C)c56
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cn1c2c(cnc(c2F)c3cc(cc4c3c(c(cc4)F)C#C)O)c(n1)N5C[C@@H]6CC[C@H]5CN6
SMILESOpenEye OEToolkits3.1.0.0Cn1c2c(cnc(c2F)c3cc(cc4c3c(c(cc4)F)C#C)O)c(n1)N5CC6CCC5CN6

258735

PDB entries from 2026-08-26

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