53385261 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 15 15 16 16 16 17 18 19 19 20 21 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 30 31 32 32 33 33 34 34 35 36 36 37 39 39 40 41 35 38 41 41 41 22 42 65 42 17 28 30 18 20 47 19 22 49 37 40 14 15 20 18 26 22 43 44 17 21 23 24 27 21 25 45 46 32 33 25 48 50 29 51 31 52 34 37 31 53 54 55 56 57 35 58 36 59 39 60 38 38 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 1 2 1 2 1 1 1 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 2 1 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 8.3254 5.3718 4.0058 4.3718 5.1722 6.6039 5.7379 8.7291 3.2152 4.815 11.0433 3.2152 2.269 3.5259 7.0827 7.7506 2.269 5.7935 3.7988 6.1042 4.5044 7.3934 7.4399 6.4614 1.403 1.403 9.3969 0.5369 9.0397 0.5369 8.3719 6.7255 9.0862 8.6825 7.0362 10.3754 8.0147 9.7541 10.7326 4.8718 5.7379 3.5053 2.912 4.4188 5.6901 3.4078 7.854 4.401 6.2688 1.403 1.403 0 9.629 9.2323 8.4504 0 8.7859 6.1189 8.4796 6.6221 10.568 9.5615 11.1467 7.1408 12.5734 14.062 0 0.366 1.732 7.2021 0.866 2.366 9.7218 5.1802 8.897 8.4395 6.7897 6.485 7.7402 10.2599 9.5156 5.485 9.1032 5.985 10.0537 7.9464 11.2104 8.5651 8.3589 6.985 4.985 8.9775 6.485 10.6724 5.485 11.4167 11.9547 8.027 12.3672 12.9053 9.1838 13.1115 7.2827 7.4889 0.866 1.366 8.3599 7.8276 5.985 10.5152 4.5909 8.1036 9.3584 7.7696 7.605 4.365 6.795 10.4797 11.2617 10.865 5.175 10.9552 11.8269 7.8992 13.3667 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 10 10 12 12 13 13 14 14 16 16 17 18 19 19 23 23 24 26 27 28 28 29 32 33 34 35 36 39 18 20 37 40 14 20 18 26 17 21 24 27 21 25 32 33 25 29 31 34 37 31 35 36 39 38 38 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 794 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 3 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 00000371E07BB1C00000000000000000000000000001600000003C60C100000000005801FC00001F00100800000C08C19E1C3EC8F3C99200A80335F75C0082802031122008D9A13874980860F2C09591942008609400C8C8071C89C09E80008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3,4-difluorophenyl)-4-[methyl(3-pyridyl)amino]phenyl]-2-(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-(3,4-difluorophenyl)-4-[methyl(3-pyridinyl)amino]phenyl]-2-(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-(3,4-difluorophenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(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-(3,4-difluorophenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(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-[3,4-bis(fluoranyl)phenyl]-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(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-(3,4-difluorophenyl)-4-[methyl(3-pyridyl)amino]phenyl]-2-(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/c1-34(21-5-4-12-31-17-21)27-11-9-20(15-23(27)18-8-10-24(29)25(30)13-18)33-28(35)14-19-16-32-26-7-3-2-6-22(19)26;3-2(4,5)1(6)7/h2-13,15-17,32H,14H2,1H3,(H,33,35);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JQQQNXCYIGMROA-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 CN(C1=CN=CC=C1)C2=C(C=C(C=C2)NC(=O)CC3=CNC4=CC=CC=C43)C5=CC(=C(C=C5)F)F.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1=CN=CC=C1)C2=C(C=C(C=C2)NC(=O)CC3=CNC4=CC=CC=C43)C5=CC(=C(C=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 98.3 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