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JVP

Summary
Name:5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide
Formula:C22 H20 F2 N6 O2
Formal charge:0
Formula weight:438.43 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide
OpenEye OEToolkits2.0.65-azanyl-3-[4-[2,4-bis(fluoranyl)phenoxy]phenyl]-1-[(3~{R})-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3cc(c1nn(c(c1C(=O)N)N)C2CCCN(C#N)C2)ccc3Oc4ccc(cc4F)F
InChIInChI1.03InChI=1S/C22H20F2N6O2/c23-14-5-8-18(17(24)10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m1/s1
InChIKeyInChI1.03SQFDBQCBXUWICP-OAHLLOKOSA-N
SMILES_CANONICALCACTVS3.385NC(=O)c1c(N)n(nc1c2ccc(Oc3ccc(F)cc3F)cc2)[C@@H]4CCCN(C4)C#N
SMILESCACTVS3.385NC(=O)c1c(N)n(nc1c2ccc(Oc3ccc(F)cc3F)cc2)[CH]4CCCN(C4)C#N
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1c2c(c(n(n2)[C@@H]3CCCN(C3)C#N)N)C(=O)N)Oc4ccc(cc4F)F
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2c(c(n(n2)C3CCCN(C3)C#N)N)C(=O)N)Oc4ccc(cc4F)F

217705

PDB entries from 2024-03-27

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