3JW

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Summary

Name:Baricitinib
Formula:C16 H17 N7 O2 S
Formal charge:0
Molecular weight:371.417 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{1-(ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
OpenEye OEToolkits1.9.22-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]ethanenitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(N4CC(n3ncc(c2ncnc1c2ccn1)c3)(C4)CC#N)CC
InChIInChI1.03InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
InChIKeyInChI1.03XUZMWHLSFXCVMG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3ncnc4[nH]ccc34
SMILESCACTVS3.385CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3ncnc4[nH]ccc34
SMILES_CANONICALOpenEye OEToolkits1.9.2CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4ncn3
SMILESOpenEye OEToolkits1.9.2CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4ncn3
169117
PDB entries from 2020-09-23