Structural Complex
Chemical ID: A1C7U
IUPAC Name: (3S,4R)-4-{(5M)-5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}pyrrolidin-3-ol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(Oc2nccc(-c3c(-c4ccccc4)ncn3[C@H]3CCNC3)n2)cc1
InChI: InChI=1S/C23H21N5O/c1-3-7-17(8-4-1)21-22(28(16-26-21)18-11-13-24-15-18)20-12-14-25-23(27-20)29-19-9-5-2-6-10-19/h1-10,12,14,16,18,24H,11,13,15H2/t18-/m0/s1
InChI Key: JGQUFYYCZQIEML-SFHVURJKSA-N
Physiochemical Descriptor:
Formula: C28 H28 F3 N5 O2
Molecular weight: 523.549
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 10
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 14.52 (3S,4R)-4-{(5M)-5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}pyrrolidin-3-ol
OpenEye OEToolkits 3.1.0.0 (3~{S},4~{R})-4-[5-[2-(2-methyl-5-propan-2-yl-phenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-3-ol
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC(C)c1cc(Oc2nccc(n2)c2c(ncn2C2CNCC2O)c2ccc(cc2)C(F)(F)F)c(C)cc1
InChI InChI 1.06 InChI=1S/C28H28F3N5O2/c1-16(2)19-5-4-17(3)24(12-19)38-27-33-11-10-21(35-27)26-25(18-6-8-20(9-7-18)28(29,30)31)34-15-36(26)22-13-32-14-23(22)37/h4-12,15-16,22-23,32,37H,13-14H2,1-3H3/t22-,23+/m1/s1
InChIKey InChI 1.06 RKTAGQJOESGUNE-PKTZIBPZSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(cc4)C(F)(F)F)[C@@H]5CNC[C@@H]5O)c1
SMILES CACTVS 3.385 CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(cc4)C(F)(F)F)[CH]5CNC[CH]5O)c1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1ccc(cc1Oc2nccc(n2)c3c(ncn3[C@@H]4CNC[C@@H]4O)c5ccc(cc5)C(F)(F)F)C(C)C
SMILES OpenEye OEToolkits 3.1.0.0 Cc1ccc(cc1Oc2nccc(n2)c3c(ncn3C4CNCC4O)c5ccc(cc5)C(F)(F)F)C(C)C
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