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SummaryGeometryRelated PDB entries

A1DCC

Summary
Name:6-{[(3,3-difluoropropyl)amino]methyl}-2-(3-{3-[(R)-fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl}phenyl)-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
Formula:C26 H25 F6 N5 O2
Formal charge:0
Formula weight:553.499 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.526-{[(3,3-difluoropropyl)amino]methyl}-2-(3-{3-[(R)-fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl}phenyl)-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits3.1.0.06-[[3,3-bis(fluoranyl)propylamino]methyl]-2-[3-[3-[(~{R})-fluoranyl-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3~{H}-isoindol-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52FC(c1nncn1C)C1(COC1)c1cc(ccc1)N1Cc2c(cc(CNCCC(F)F)cc2C(F)(F)F)C1=O
InChIInChI1.06InChI=1S/C26H25F6N5O2/c1-36-14-34-35-23(36)22(29)25(12-39-13-25)16-3-2-4-17(9-16)37-11-19-18(24(37)38)7-15(8-20(19)26(30,31)32)10-33-6-5-21(27)28/h2-4,7-9,14,21-22,33H,5-6,10-13H2,1H3/t22-/m0/s1
InChIKeyInChI1.06KGRGPZLKLFGPCN-QFIPXVFZSA-N
SMILES_CANONICALCACTVS3.385Cn1cnnc1[C@H](F)C2(COC2)c3cccc(c3)N4Cc5c(cc(CNCCC(F)F)cc5C(F)(F)F)C4=O
SMILESCACTVS3.385Cn1cnnc1[CH](F)C2(COC2)c3cccc(c3)N4Cc5c(cc(CNCCC(F)F)cc5C(F)(F)F)C4=O
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cn1cnnc1[C@@H](C2(COC2)c3cccc(c3)N4Cc5c(cc(cc5C(F)(F)F)CNCCC(F)F)C4=O)F
SMILESOpenEye OEToolkits3.1.0.0Cn1cnnc1C(C2(COC2)c3cccc(c3)N4Cc5c(cc(cc5C(F)(F)F)CNCCC(F)F)C4=O)F

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PDB entries from 2026-07-01

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