53385147 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 9 9 9 9 9 9 8 8 8 8 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 2 3 4 5 6 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 19 20 20 20 21 21 23 23 24 25 26 26 27 27 28 28 29 30 30 31 32 32 33 33 34 34 35 35 36 36 38 38 39 40 40 41 43 42 42 42 43 43 43 22 37 42 44 66 44 18 19 48 21 22 52 24 34 57 39 41 16 17 19 18 23 22 45 46 26 47 24 25 27 25 28 30 49 29 50 31 51 32 33 29 53 54 31 55 56 35 58 36 59 38 39 37 60 37 61 40 62 63 41 64 65 44 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 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 8.4018 6.9897 6.9132 4.0058 4.3718 5.3718 5.1722 8.3254 6.6039 5.7379 3.2152 4.815 8.7291 11.0433 3.2152 2.269 3.5259 2.269 3.7988 7.0827 5.7935 4.5044 1.403 7.7506 6.1042 1.403 7.3934 6.4614 7.4399 0.5369 0.5369 8.3719 6.7255 9.3969 8.6825 7.0362 8.0147 9.0862 10.3754 9.7541 10.7326 7.6575 4.8718 5.7379 3.5053 2.912 4.4188 3.4078 1.403 5.6901 1.403 4.401 6.2688 7.854 0 0 8.9217 8.7859 6.1189 9.2892 6.6221 8.4796 10.568 9.5615 11.1467 7.1408 11.1092 11.1856 9.7735 13.5507 14.9167 13.1846 2.8372 9.697 14.0507 15.5507 0.8153 4.532 5.3569 4.0745 2.4247 2.12 3.3752 1.12 1.62 5.895 4.7382 3.5815 2.62 5.1506 5.6887 0.62 6.8455 3.9939 4.2001 2.12 1.12 7.0517 7.5898 4.6126 8.0022 8.5403 8.7465 3.662 4.8188 2.9177 3.124 10.4413 14.0507 14.5507 3.9949 3.4626 1.62 0.2259 3.24 6.1502 0 4.9935 3.4046 3.7387 2.43 0.81 5.9462 6.5902 7.4619 8.1301 9.0018 3.5342 5.4081 2.3284 2.6625 14.3607 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 14 14 15 15 16 16 18 20 20 21 21 23 24 26 27 27 28 30 32 33 34 34 35 36 38 40 18 19 39 41 16 19 18 23 26 24 25 25 28 30 29 31 32 33 29 31 35 36 38 39 37 37 40 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 829 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9C00000000000000000000000000001600000003C60C100000000005801FC00001F00100800000C0CC19E143CCEF2C99600A80335F75C0082882031322008D9A13E7C980C66F2C4B59B94302864D411C8E8079CC9F09EA0008040000200004001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1H-indol-3-yl)-N-[4-(3-pyridylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1H-indol-3-yl)-N-[4-(3-pyridinylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1<I>H</I>-indol-3-yl)-<I>N</I>-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethyloxy)phenyl]phenyl]ethanamide;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1H-indol-3-yl)-N-[4-(3-pyridylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H21F3N4O2.C2HF3O2/c29-28(30,31)37-22-10-7-18(8-11-22)24-15-20(9-12-26(24)34-21-4-3-13-32-17-21)35-27(36)14-19-16-33-25-6-2-1-5-23(19)25;3-2(4,5)1(6)7/h1-13,15-17,33-34H,14H2,(H,35,36);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CVQMCKLPWOPCAQ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 616.15452417 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H22F6N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 616.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CC(=O)NC3=CC(=C(C=C3)NC4=CN=CC=C4)C5=CC=C(C=C5)OC(F)(F)F.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CC(=O)NC3=CC(=C(C=C3)NC4=CN=CC=C4)C5=CC=C(C=C5)OC(F)(F)F.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 616.15452417 44 0 0 0 0 0 0 0 2 -1