60157030 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 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 20 21 24 24 24 25 25 25 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 13 20 22 31 22 23 30 35 29 18 23 26 29 33 68 13 15 16 43 14 44 17 18 22 16 45 46 47 48 19 49 50 21 23 25 51 21 24 52 53 27 28 54 29 55 56 30 57 58 59 60 61 62 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 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 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 13 4 14 12 44 2 1 14 13 17 18 22 1 1 19 17 23 25 51 1 1 20 4 24 21 52 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 4 3 2 11.7282 9.0622 10.2702 7.3301 8.0916 6.4641 9.0622 5.5981 11.4561 10.8221 9.9282 11.6183 12.3917 9.0622 9.9282 8.1962 11.7282 10.8221 9.9282 8.1962 12.5923 7.3301 9.0622 13.4602 12.5884 6.4641 8.1962 9.0622 7.2826 4.732 6.6135 7.1135 3.866 3.866 3 3 2.134 2.134 3 11.8176 11.6578 11.0333 11.9221 12.862 12.7079 8.6636 9.4607 7.6592 12.2657 10.815 13.128 6.9316 7.7287 9.6728 9.2742 13.1523 13.9984 13.7682 13.2084 12.5861 11.9685 8.4422 9.0622 9.6822 5.5981 7.1537 5.1306 4.3335 5.9969 6.8613 4.403 3 1.597 1.597 -3.1012 -4.1012 -3.1012 -0.122 -1.6012 -2.0409 1.3988 3.8933 0.8988 1.3988 -0.6012 -1.4092 -0.6359 -0.1012 -2.396 -1.7622 -0.6012 0.8988 -0.1012 0.9196 1.4334 -1.1012 0.8988 1.4229 -0.6012 2.3988 0.9263 2.4229 -0.1012 2.8988 -2.6012 2.492 -0.1012 3.2352 4.1012 -0.6012 -1.6012 -0.1012 -2.1012 -0.6012 -1.6012 -3.1012 -0.9055 -0.7915 -2.6013 -2.9365 -2.1662 -1.2289 -1.0762 -1.0762 0.2088 0.6106 2.0534 1.735 -1.0762 -1.0762 2.2911 2.9814 0.3881 0.6183 1.4644 2.4253 3.0429 2.4205 -2.6012 -3.2212 -2.6012 -1.2212 1.8856 0.3737 0.3737 3.1704 4.6676 -1.9112 0.5188 -0.2912 -1.9112 8 8 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 13 14 19 20 30 32 34 36 36 37 38 39 40 30 35 44 22 25 24 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 1060 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B39800000000000000000000018000001200000003C408000000000000081C000001F00100000000F1CE19816320C83C004408802ADD2D8008208002422000888818E0CC80E263E84B53B873928E7F61198A9879DDFC2CF00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-5-cyclopropyl-1-(2-furylmethyl)-7-isopropyl-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)-5-cyclopropyl-1-(2-furanylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-propan-2-yl-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>)-5-cyclopropyl-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-propan-2-yl-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)-5-cyclopropyl-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-propan-2-yl-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)-5-cyclopropyl-1-(furan-2-ylmethyl)-2-oxidanylidene-3-[2-oxidanylidene-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-propan-2-yl-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)-5-cyclopropyl-1-(2-furfuryl)-7-isopropyl-2-keto-3-[2-keto-2-[[3-(trifluoromethyl)benzyl]amino]ethyl]-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/c1-18(2)24-14-25-30(29(39)40-3,27(42-24)20-9-10-20)15-21(28(38)36(25)17-23-8-5-11-41-23)13-26(37)35-16-19-6-4-7-22(12-19)31(32,33)34/h4-8,11-12,14,18,20-21,24,27H,9-10,13,15-17H2,1-3H3,(H,35,37)/t21-,24+,27+,30+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MIVMQYICQJSNQY-TWMKSJLASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 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 CC(C)C1C=C2C(CC(C(=O)N2CC3=CC=CO3)CC(=O)NCC4=CC(=CC=C4)C(F)(F)F)(C(O1)C5CC5)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)[C@H]1C=C2[C@](C[C@@H](C(=O)N2CC3=CC=CO3)CC(=O)NCC4=CC(=CC=C4)C(F)(F)F)([C@H](O1)C5CC5)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