70676463 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 82 83 84 85 86 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 7 7 7 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 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 5 6 7 8 9 10 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 22 23 23 24 24 24 25 25 28 28 28 29 29 29 30 30 31 31 32 32 32 33 33 33 33 35 35 36 36 36 37 37 38 39 39 39 40 40 40 41 41 41 42 42 43 43 44 45 45 46 48 49 44 47 47 47 48 48 48 49 49 49 25 70 34 50 85 51 86 50 51 27 28 29 30 31 34 26 38 27 38 35 36 72 23 24 32 52 26 27 25 53 54 26 55 30 56 57 31 58 59 60 61 62 63 64 65 66 34 35 37 67 68 69 39 40 41 42 43 71 73 74 75 76 77 78 79 80 81 44 82 45 83 46 46 84 47 50 51 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 22 23 24 32 52 1 1 25 11 26 24 55 2 1 33 34 37 35 67 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 82 83 84 85 86 2.269 4.001 5.001 3.001 9.7229 10.0889 11.0889 10.0889 9.7229 11.0889 6.99 5.7331 12.321 12.321 11.4549 11.4549 4.8671 4.8671 4.8671 4.001 2.269 6.6793 5.7331 7.2629 6.6793 5.7331 4.8671 4.001 5.7331 4.001 5.7331 6.99 4.001 4.8671 3.135 1.403 4.001 4.001 0.5369 0.903 1.903 3.135 4.8671 3.135 4.8671 4.001 4.001 10.5889 10.5889 11.4549 11.4549 6.2418 7.7238 7.7238 6.2418 3.3905 3.789 5.9451 6.3437 3.789 3.3905 6.3437 5.9451 7.5793 7.1826 6.4006 3.4641 2.7365 3.5335 7.5966 3.4641 2.269 0.2269 0 0.8469 1.4399 0.593 0.366 1.366 2.213 2.4399 2.5981 5.404 5.404 12.8579 12.8579 10.3831 12.3831 11.3831 11.3831 3.192 4.558 2.826 8.9232 7.5571 7.1911 0.1279 7.3831 3.692 8.0571 5.192 9.5571 3.8831 5.8831 0.8831 2.3831 7.3831 2.6878 2.3831 1.8831 1.0784 1.3831 2.8831 4.3831 4.3831 5.3831 5.3831 3.6384 7.3831 6.8831 6.8831 6.8831 8.3831 1.3831 6.3831 7.7491 6.0171 8.8831 8.8831 9.8831 9.8831 10.3831 11.3831 3.692 8.0571 4.192 8.5571 3.1272 1.4684 2.2978 0.639 4.4908 3.8005 3.8005 4.4908 5.9657 5.2754 5.2754 5.9657 3.4458 4.2277 3.831 7.6931 6.4082 6.4082 0 1.0731 8.0031 6.92 6.0731 5.8462 8.0591 8.2861 7.4391 5.7071 5.4802 6.3271 8.5731 8.5731 10.1931 4.002 8.3671 8 8 8 8 6 8 8 5 6 8 8 8 8 8 8 19 19 20 20 22 23 23 25 33 37 37 42 43 44 45 26 38 27 38 32 26 27 11 35 42 43 44 45 46 46 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 869 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB9C00000000000000000000000000001800000003C588000000000005801C000001F00100800000D9CE19E1E37B897C81200A80327F37C048280293100A009D8A1384C988A7E3AC0DDD19474086CD603D8D827B898C28EC0000000000000008000000000000000A00009080000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-3-(tert-butylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-3-(tert-butylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1-piperazinyl]-1-propanone;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-3-(<I>tert</I>-butylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5<I>R</I>,7<I>R</I>)-7-hydroxy-5-methyl-6,7-dihydro-5<I>H</I>-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-3-(tert-butylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-3-(tert-butylamino)-2-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-5-methyl-7-oxidanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-3-(tert-butylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazino]propan-1-one;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H33F4N5O2.2C2HF3O2/c1-15-11-20(36)22-21(15)23(32-14-31-22)34-7-9-35(10-8-34)24(37)17(13-33-25(2,3)4)16-5-6-18(19(27)12-16)26(28,29)30;2*3-2(4,5)1(6)7/h5-6,12,14-15,17,20,33,36H,7-11,13H2,1-4H3;2*(H,6,7)/t15-,17-,20-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CHDTXUBPLTXCOX-SBTPSHRSSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 751.24276547 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H35F10N5O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 751.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(C2=C1C(=NC=N2)N3CCN(CC3)C(=O)C(CNC(C)(C)C)C4=CC(=C(C=C4)C(F)(F)F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CNC(C)(C)C)C4=CC(=C(C=C4)C(F)(F)F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 156 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 751.24276547 51 3 3 0 0 0 0 0 3 -1