60157289 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 9 9 9 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 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 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 22 22 22 23 23 26 26 26 27 27 27 28 28 28 30 31 31 31 32 32 33 33 33 34 34 35 36 36 37 37 38 38 39 39 40 40 41 42 42 42 14 15 25 31 24 25 30 35 29 17 24 28 29 33 68 15 16 17 25 14 18 19 43 21 44 26 45 20 46 47 21 22 48 49 23 50 51 24 27 52 53 23 54 55 56 57 58 59 60 29 61 62 30 63 64 32 65 66 67 34 69 36 70 71 35 72 73 37 38 39 74 40 75 41 42 41 76 77 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 12 15 16 17 25 1 1 14 4 13 21 44 1 1 15 4 12 26 45 1 1 20 16 24 27 52 1 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 4 3 2 11.7282 9.0622 7.3301 10.2702 7.2826 6.4641 9.0622 5.5981 9.9282 12.5923 11.7282 10.8221 9.0622 9.9282 13.5074 12.693 8.1962 10.8221 14.1737 13.6703 8.1962 9.9282 11.4561 7.3301 9.0622 6.4641 8.1962 9.0622 8.0916 4.732 7.1135 6.6135 3.866 3.866 3 3 2.134 2.134 3 12.6271 11.7233 11.4317 8.6636 9.4607 13.1995 14.0104 12.6258 12.073 7.6592 10.815 14.5903 14.6739 14.2358 13.4765 10.9766 11.8492 11.9356 6.9316 7.7287 9.6728 9.2742 8.4422 9.0622 9.6822 5.5981 8.5524 5.1306 4.3335 6.8613 5.9969 4.403 3 1.597 1.597 -3.1012 -4.1012 -3.1012 -0.122 -1.6012 1.3988 -2.0409 2.492 0.8988 1.3988 -0.6012 -0.1012 1.4229 0.9196 -0.6359 -0.6012 0.8988 1.0197 2.4178 -0.1012 1.4334 1.7654 2.6295 0.8988 -1.1012 -1.4092 -0.6012 2.3988 -0.1012 2.8988 -2.6012 3.8933 -0.1012 4.1012 3.2352 -0.6012 -1.6012 -0.1012 -2.1012 -0.6012 -1.6012 -3.1012 0.8039 1.7696 -0.7494 -1.0762 -1.0762 0.4816 0.6572 3.0342 2.4155 0.2088 2.0534 1.3063 2.1318 2.8839 3.2184 -1.8023 -1.8887 -1.0162 -1.0762 -1.0762 2.2911 2.9814 -2.6012 -3.2212 -2.6012 -1.2212 4.3082 0.3737 0.3737 4.6676 3.1704 -1.9112 0.5188 -0.2912 -1.9112 8 8 6 5 6 6 8 8 8 8 8 8 8 8 8 8 8 12 14 15 20 30 32 34 36 36 37 38 39 40 30 35 25 44 26 27 32 34 35 37 38 39 40 41 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B39800000000000000000000000000001A20000003C408000000000000081C000001F00100000000F1CE19816320C83C004408802ADD2D8008208002422000888818E0CC80E263E84B53B873928E7F61198A9879DDF42CF00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-7-cyclopentyl-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,7S)-7-cyclopentyl-1-(2-furanylmethyl)-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-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>S</I>)-7-cyclopentyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-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,7S)-7-cyclopentyl-1-(furan-2-ylmethyl)-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 Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-7-cyclopentyl-1-(furan-2-ylmethyl)-5-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-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,7S)-7-cyclopentyl-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/C31H35F3N2O6/c1-19-30(29(39)40-2)16-22(14-27(37)35-17-20-7-5-10-23(13-20)31(32,33)34)28(38)36(18-24-11-6-12-41-24)26(30)15-25(42-19)21-8-3-4-9-21/h5-7,10-13,15,19,21-22,25H,3-4,8-9,14,16-18H2,1-2H3,(H,35,37)/t19-,22+,25-,30+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SNRAAYKDRKNNQW-FQKHJSHISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.24472133 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H35F3N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2(CC(C(=O)N(C2=CC(O1)C3CCCC3)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)C3CCCC3)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 98.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.24472133 42 4 4 0 0 0 0 0 1 -1