Structural Complex
Chemical ID: A1JN1
IUPAC Name: ~{N}-methyl-5-[(3~{S})-3-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccc1)c1cccc([C@@H]2CCN(c3cccnc3)C2)c1
InChI: InChI=1S/C22H21N3O/c26-22(24-20-8-2-1-3-9-20)18-7-4-6-17(14-18)19-11-13-25(16-19)21-10-5-12-23-15-21/h1-10,12,14-15,19H,11,13,16H2,(H,24,26)/t19-/m1/s1
InChI Key: XAMXFPBCTMHTIV-LJQANCHMSA-N
Physiochemical Descriptor:
Formula: C26 H25 F3 N4 O2
Molecular weight: 482.498
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 35
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-methyl-5-[(3~{S})-3-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C26H25F3N4O2/c1-16-6-7-17(25(35)32-21-5-3-4-20(12-21)26(27,28)29)11-23(16)18-8-9-33(15-18)22-10-19(13-31-14-22)24(34)30-2/h3-7,10-14,18H,8-9,15H2,1-2H3,(H,30,34)(H,32,35)/t18-/m1/s1
InChIKey InChI 1.06 LWGGNTWUQKSVCY-GOSISDBHSA-N
SMILES_CANONICAL CACTVS 3.385 CNC(=O)c1cncc(c1)N2CC[C@H](C2)c3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F
SMILES CACTVS 3.385 CNC(=O)c1cncc(c1)N2CC[CH](C2)c3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1ccc(cc1[C@@H]2CCN(C2)c3cc(cnc3)C(=O)NC)C(=O)Nc4cccc(c4)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C2CCN(C2)c3cc(cnc3)C(=O)NC)C(=O)Nc4cccc(c4)C(F)(F)F
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