F97

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Summary

Name:N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
Formula:C21 H26 F2 N8
Formal charge:0
Molecular weight:428.482 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
OpenEye OEToolkits2.0.6~{N}-[2-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-6-[(3~{R})-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-yl-pyrazolo[4,3-c]pyridin-6-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c21cc(ncc1cnn2C(C)C)Nc4cc(nc(N3CCC(C3)(F)F)n4)C5CCNC5
InChIInChI1.03InChI=1S/C21H26F2N8/c1-13(2)31-17-8-18(25-10-15(17)11-26-31)28-19-7-16(14-3-5-24-9-14)27-20(29-19)30-6-4-21(22,23)12-30/h7-8,10-11,13-14,24H,3-6,9,12H2,1-2H3,(H,25,27,28,29)/t14-/m1/s1
InChIKeyInChI1.03JKPAJCPZQIJPPS-CQSZACIVSA-N
SMILES_CANONICALCACTVS3.385CC(C)n1ncc2cnc(Nc3cc(nc(n3)N4CCC(F)(F)C4)[C@@H]5CCNC5)cc12
SMILESCACTVS3.385CC(C)n1ncc2cnc(Nc3cc(nc(n3)N4CCC(F)(F)C4)[CH]5CCNC5)cc12
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)n1c2cc(ncc2cn1)Nc3cc(nc(n3)N4CCC(C4)(F)F)[C@@H]5CCNC5
SMILESOpenEye OEToolkits2.0.6CC(C)n1c2cc(ncc2cn1)Nc3cc(nc(n3)N4CCC(C4)(F)F)C5CCNC5