53385061 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 9 9 9 9 9 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 1 2 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 20 22 22 23 23 24 25 25 25 26 27 28 28 29 29 30 31 31 32 32 33 33 34 35 36 37 37 38 39 39 40 41 34 35 41 41 41 21 42 65 42 15 16 45 21 23 53 26 33 57 38 40 14 15 17 16 18 20 19 21 43 44 22 46 24 47 48 49 50 24 51 27 28 52 26 27 29 30 54 30 55 31 32 56 35 58 34 59 37 38 36 36 60 39 61 62 40 63 64 42 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 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 9.661 6.3684 5.3718 4.0058 4.3718 5.1722 6.6039 5.7379 3.2152 4.815 8.7291 11.0433 3.2152 2.269 3.7988 2.269 3.5259 1.403 1.403 4.7988 4.5044 0.5369 5.7935 0.5369 7.0827 7.7506 6.1042 6.4614 7.3934 7.4399 6.7255 8.3719 9.3969 8.6825 7.0362 8.0147 9.0862 10.3754 9.7541 10.7326 4.8718 5.7379 3.5053 2.912 3.4078 1.403 1.403 4.7988 5.4188 4.7988 0 0 4.401 5.6901 6.2688 7.854 8.9217 6.1189 8.7859 8.2073 8.4796 10.568 9.5615 11.1467 7.1408 12.5734 13.6496 0 0.366 1.732 7.2021 0.866 2.366 5.1802 8.897 9.7218 8.4395 6.7897 6.485 5.985 5.485 7.7402 6.985 4.985 5.985 7.9464 6.485 9.1032 5.485 10.2599 9.5156 10.0537 8.3589 11.2104 8.5651 11.9547 11.4167 8.9775 12.3672 12.9053 13.1115 8.027 9.1838 7.2827 7.4889 0.866 1.366 8.3599 7.8276 4.5909 7.605 4.365 5.365 5.985 6.605 6.795 5.175 9.3584 10.5152 7.7696 8.1036 10.3112 11.8269 10.9552 13.7008 7.8992 9.7731 6.6934 7.0275 1.176 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 9 9 12 12 13 13 14 14 16 18 19 22 23 23 25 25 26 28 29 29 31 32 33 33 34 35 37 39 15 16 38 40 14 15 16 18 19 22 24 24 27 28 26 27 30 30 31 32 35 34 37 38 36 36 39 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 784 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 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 00000371E07BB1C00000000000000000000000000001600000003C60C100000000005801FC00001F00100800000C08C19E1C3EC8F2C99200A80335F75C0082802031122008D9213874980860F2C09591942008609400C8C8071C89C09E80008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3,5-difluorophenyl)-4-(3-pyridylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3,5-difluorophenyl)-4-(3-pyridinylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(3,5-difluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1<I>H</I>-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3,5-difluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[3,5-bis(fluoranyl)phenyl]-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)ethanamide;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3,5-difluorophenyl)-4-(3-pyridylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H22F2N4O.C2HF3O2/c1-17-24(23-6-2-3-7-26(23)32-17)15-28(35)34-21-8-9-27(33-22-5-4-10-31-16-22)25(14-21)18-11-19(29)13-20(30)12-18;3-2(4,5)1(6)7/h2-14,16,32-33H,15H2,1H3,(H,34,35);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QQKZSCHKPXNOQQ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 582.16903142 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H23F5N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 582.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC(=C(C=C3)NC4=CN=CC=C4)C5=CC(=CC(=C5)F)F.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC(=C(C=C3)NC4=CN=CC=C4)C5=CC(=CC(=C5)F)F.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 582.16903142 42 0 0 0 0 0 0 0 2 -1