49792229 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 9 9 9 8 8 8 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 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 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 18 18 18 19 20 20 21 21 22 22 23 23 23 23 25 25 25 26 26 27 28 28 30 30 31 31 32 32 33 33 29 29 29 13 24 34 56 8 10 12 13 18 17 24 45 11 14 13 15 16 35 36 19 37 17 38 20 21 19 39 40 41 42 22 43 26 44 27 29 24 25 46 47 28 48 49 27 50 51 30 31 32 52 33 53 34 54 34 55 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 16.4911 16.4146 15.0025 12.4541 7.7331 2.5369 12.1434 12.727 8.5991 11.1972 11.1972 12.4541 12.1434 10.3312 10.3312 13.4326 9.4651 13.727 9.4651 14.1004 13.7432 15.0789 6.8671 7.7331 6.001 14.7217 15.3896 5.135 15.7468 4.269 5.135 3.403 4.269 3.403 11.8403 12.4335 10.3312 10.3312 13.727 14.347 13.727 8.9282 13.9078 13.3292 8.5991 7.2656 6.4685 5.6025 6.3996 14.9144 15.9963 4.269 5.672 2.866 4.269 2 -1.0378 0.3743 0.2979 2.0644 -0.1909 2.8091 -0.4956 0.3091 1.3091 -0.1909 0.8091 -1.4462 1.1138 -0.6909 1.3091 -1.6524 0.8091 0.3091 -0.1909 -0.9081 -2.6029 -1.1143 1.3091 0.8091 0.8091 -2.8091 -2.0648 1.3091 -0.37 0.8091 2.3091 1.3091 2.8091 2.3091 -1.5335 -2.0658 -1.3109 1.9291 -0.3109 0.3091 0.9291 -0.5009 -0.3187 -3.0644 1.9291 1.784 1.784 0.3342 0.3342 -3.3984 -2.1927 0.1891 2.6191 0.9991 3.4291 2.4991 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 10 11 11 14 15 16 16 17 20 21 22 26 28 28 30 31 32 33 8 10 13 11 14 13 15 19 17 20 21 19 22 26 27 27 30 31 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 726 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B31800000000000000000000000000001600000003060C0000000000058015000001F00180800000C0CC1981432C682C002008802255250008204002522001A88010E6CC808263AC2D59384718864D611C8D9C79CC8E08E20008240000200004001048000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-hydroxyphenyl)-N-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indazol-5-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-hydroxyphenyl)-N-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-5-indazolyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-hydroxyphenyl)-<I>N</I>-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indazol-5-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-hydroxyphenyl)-N-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indazol-5-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-hydroxyphenyl)-N-[2-methyl-3-oxidanylidene-1-[[3-(trifluoromethyl)phenyl]methyl]indazol-5-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-hydroxyphenyl)-N-[3-keto-2-methyl-1-[3-(trifluoromethyl)benzyl]indazolin-5-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H22F3N3O3/c1-30-24(34)21-14-19(29-23(33)12-7-16-5-9-20(32)10-6-16)8-11-22(21)31(30)15-17-3-2-4-18(13-17)25(26,27)28/h2-6,8-11,13-14,32H,7,12,15H2,1H3,(H,29,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JZUGNDBGHWNZGW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.16132606 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H22F3N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=O)C2=C(N1CC3=CC(=CC=C3)C(F)(F)F)C=CC(=C2)NC(=O)CCC4=CC=C(C=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=O)C2=C(N1CC3=CC(=CC=C3)C(F)(F)F)C=CC(=C2)NC(=O)CCC4=CC=C(C=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.16132606 34 0 0 0 0 0 0 0 1 -1