Structural Complex
Chemical ID: A1DCD
IUPAC Name: 2-{3-[(1r,3r)-3-methoxy-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(1-methylcyclobutyl)amino]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1c2cc(CNC3CCC3)ccc2CN1c1cccc(C2(c3nnc[nH]3)CCC2)c1
InChI: InChI=1S/C25H27N5O/c31-23-22-12-17(14-26-20-5-2-6-20)8-9-18(22)15-30(23)21-7-1-4-19(13-21)25(10-3-11-25)24-27-16-28-29-24/h1,4,7-9,12-13,16,20,26H,2-3,5-6,10-11,14-15H2,(H,27,28,29)
InChI Key: FMXVCZFXBZXTTF-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C29 H32 F3 N5 O2
Molecular weight: 539.592
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 10
Heavy Atoms: 39
Systematic name
Program Version Descriptor
ACDLabs 14.52 2-{3-[(1r,3r)-3-methoxy-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(1-methylcyclobutyl)amino]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits 3.1.0.0 2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3~{H}-isoindol-1-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Cn1cnnc1C1(CC(OC)C1)c1cc(ccc1)N1Cc2c(cc(cc2C(F)(F)F)CNC2(C)CCC2)C1=O
InChI InChI 1.06 InChI=1S/C29H32F3N5O2/c1-27(8-5-9-27)33-15-18-10-22-23(24(11-18)29(30,31)32)16-37(25(22)38)20-7-4-6-19(12-20)28(13-21(14-28)39-3)26-35-34-17-36(26)2/h4,6-7,10-12,17,21,33H,5,8-9,13-16H2,1-3H3/t21-,28-
InChIKey InChI 1.06 GXSZEJJGRAAVEG-BFZJZIARSA-N
SMILES_CANONICAL CACTVS 3.385 CO[C@@H]1C[C@@](C1)(c2cccc(c2)N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c6nncn6C
SMILES CACTVS 3.385 CO[CH]1C[C](C1)(c2cccc(c2)N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c6nncn6C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC1(CCC1)NCc2cc3c(c(c2)C(F)(F)F)CN(C3=O)c4cccc(c4)C5(CC(C5)OC)c6nncn6C
SMILES OpenEye OEToolkits 3.1.0.0 CC1(CCC1)NCc2cc3c(c(c2)C(F)(F)F)CN(C3=O)c4cccc(c4)C5(CC(C5)OC)c6nncn6C
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