60157084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 9 9 9 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 16 17 17 17 19 19 19 20 22 22 22 23 23 23 24 24 24 25 25 27 28 28 28 29 29 30 30 30 31 31 31 32 32 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 45 46 46 46 15 19 21 28 18 21 25 30 27 33 26 16 18 24 26 31 62 14 15 16 21 17 47 48 23 49 20 18 22 50 20 25 51 52 26 53 54 55 56 57 27 58 59 60 61 29 63 64 65 32 66 34 67 68 35 69 70 33 71 72 37 38 36 39 40 73 42 74 43 75 41 76 44 46 44 77 45 78 45 79 80 81 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 13 14 16 15 21 2 1 15 4 13 23 49 1 1 17 14 18 22 50 1 1 19 4 25 20 51 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 2 3 4 11.7282 9.0622 7.3301 10.2702 13.4602 7.2826 6.4641 9.0622 5.5981 9.9282 9.0622 10.8221 9.9282 8.1962 8.1962 11.7282 10.8221 9.9282 7.3301 11.4561 9.0622 12.5923 6.4641 8.1962 9.0622 8.0916 14.3243 4.732 7.1135 6.6135 15.1923 3.866 3.866 16.0564 15.1961 3 3 2.134 16.9243 16.0641 2.134 16.9282 3 8.6636 9.4607 11.4317 7.6592 12.2657 10.815 6.9316 7.7287 10.9766 11.8492 11.9356 9.6728 9.2742 12.989 12.1919 5.5981 8.4422 9.0622 9.6822 8.5524 14.721 13.924 5.1306 4.3335 6.8613 5.9969 4.403 16.054 14.6604 3 1.597 17.4601 16.0665 1.597 17.4663 -3.1012 -4.1012 -3.1012 -0.122 -1.6012 1.3988 -2.0409 0.9263 2.492 0.8988 1.3988 -0.6012 -0.1012 -0.6012 -0.6359 0.8988 -0.1012 0.8988 0.9196 1.4334 -1.1012 -0.6012 -1.4092 2.3988 1.4229 -0.1012 2.8988 -2.6012 3.8933 1.4296 -0.1012 4.1012 3.2352 0.933 -0.6012 -1.6012 1.4363 -0.067 -0.1012 -2.1012 -0.6012 0.9396 -0.5637 -1.6012 -0.0604 -3.1012 -1.0762 -1.0762 -0.7494 0.2088 0.6106 2.0534 -1.0762 -1.0762 -1.8023 -1.8887 -1.0162 2.2911 2.9814 1.8994 1.8963 -1.2212 -2.6012 -3.2212 -2.6012 4.3082 1.9061 1.903 0.3737 0.3737 4.6676 3.1704 -1.9112 2.0563 -0.3791 0.5188 -0.2912 1.2517 -1.1837 -1.9112 -0.3683 8 8 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 13 15 17 19 27 29 32 34 34 35 35 36 37 38 39 40 41 42 43 27 33 21 23 22 25 29 32 33 37 38 36 39 40 42 43 41 44 44 45 45 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F39800000000000000000000000000001200000003C608100000000000081D000001F00100000000F1CE19816320C83C004408802ADD2D8008208002422000888818E0CC80F263E84B53B873928E7F6119AA9879DDF62CF00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7R)-7-(benzyloxymethyl)-1-(2-furylmethyl)-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aR,5R,7R)-1-(2-furanylmethyl)-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3<I>R</I>,4<I>a</I><I>R</I>,5<I>R</I>,7<I>R</I>)-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4<I>a</I>-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7R)-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7R)-1-(furan-2-ylmethyl)-5-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aR,5R,7R)-7-(benzoxymethyl)-1-(2-furfuryl)-2-keto-3-[2-keto-2-[[3-(trifluoromethyl)benzyl]amino]ethyl]-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H35F3N2O7/c1-22-33(32(42)43-2)17-25(15-30(40)38-18-24-10-6-11-26(14-24)34(35,36)37)31(41)39(19-27-12-7-13-45-27)29(33)16-28(46-22)21-44-20-23-8-4-3-5-9-23/h3-14,16,22,25,28H,15,17-21H2,1-2H3,(H,38,40)/t22-,25+,28-,33+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IKMVIOPGFFRNOP-LTJKKWLXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.23963595 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H35F3N2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2(CC(C(=O)N(C2=CC(O1)COCC3=CC=CC=C3)CC4=CC=CO4)CC(=O)NCC5=CC(=CC=C5)C(F)(F)F)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1[C@]2(C[C@@H](C(=O)N(C2=C[C@@H](O1)COCC3=CC=CC=C3)CC4=CC=CO4)CC(=O)NCC5=CC(=CC=C5)C(F)(F)F)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.23963595 46 4 4 0 0 0 0 0 1 -1