Structural Complex
Chemical ID: A1DI6
IUPAC Name: 1-[4-(1-{6-[4-(1,4-dimethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl}azetidin-3-yl)piperazin-1-yl]propan-1-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cc(C2CCN(c3cc(N4CC(N5CCNCC5)C4)ncn3)CC2)[nH]n1
InChI: InChI=1S/C19H28N8/c1-4-23-24-17(1)15-2-7-26(8-3-15)18-11-19(22-14-21-18)27-12-16(13-27)25-9-5-20-6-10-25/h1,4,11,14-16,20H,2-3,5-10,12-13H2,(H,23,24)
InChI Key: BYMFAHBYPAUUAF-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H35 F3 N8 O
Molecular weight: 520.594
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 0
Rotatable Bonds: 8
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 1-[4-(1-{6-[4-(1,4-dimethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl}azetidin-3-yl)piperazin-1-yl]propan-1-one
OpenEye OEToolkits 3.1.0.0 1-[4-[1-[6-[4-(2,4-dimethylpyrazol-3-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]propan-1-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Cc1cnn(C)c1C1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC(C1)N1CCN(CC1)C(=O)CC
InChI InChI 1.06 InChI=1S/C25H35F3N8O/c1-4-22(37)35-11-9-33(10-12-35)19-15-36(16-19)21-13-20(30-24(31-21)25(26,27)28)34-7-5-18(6-8-34)23-17(2)14-29-32(23)3/h13-14,18-19H,4-12,15-16H2,1-3H3
InChIKey InChI 1.06 KLEUXEQTGYYFSI-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCC(=O)N1CCN(CC1)[C@H]2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CC[C@@H](CC4)c5n(C)ncc5C
SMILES CACTVS 3.385 CCC(=O)N1CCN(CC1)[CH]2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CC[CH](CC4)c5n(C)ncc5C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCC(=O)N1CCN(CC1)C2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(cnn5C)C
SMILES OpenEye OEToolkits 3.1.0.0 CCC(=O)N1CCN(CC1)C2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(cnn5C)C
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