69145449 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 18 19 20 21 21 21 22 22 22 23 23 25 26 27 24 3 11 38 20 24 44 45 25 27 26 27 8 9 14 15 17 16 21 13 16 18 12 15 19 20 14 24 28 29 30 19 31 22 32 33 34 23 35 36 37 39 40 41 25 26 42 43 46 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 3.732 9.0084 9.592 5.4641 8.9619 10.6082 5.4641 6.3301 4.5981 3.732 8.0622 8.0622 4.5981 5.4641 7.1962 3.732 6.3301 2.866 7.1962 9.0084 4.5981 2 9.3191 4.5981 8.6512 10.2976 9.9404 6.001 7.1962 3.1951 5.7932 2.4675 3.2646 7.1962 5.2181 4.5981 3.9781 9.201 2.31 1.4631 1.69 8.0445 10.7116 5.4641 6.001 10.133 -3.5182 -0.3229 0.4819 -3.5182 3.9319 3.3938 -0.5181 -0.0181 -0.0181 -1.5182 -0.0181 0.9819 -2.0182 -1.5182 -0.5181 -0.5181 0.9819 -2.0182 1.4818 1.2866 0.9819 -1.5182 2.2371 -3.0182 2.9814 2.4433 4.1382 -1.8282 -1.1382 -0.2081 1.2918 -2.4931 -2.4931 2.1019 0.9819 1.6018 0.9819 -0.9122 -0.9812 -1.2082 -2.0551 2.8535 1.9819 -4.1382 -3.2082 4.7275 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 17 23 23 3 11 20 25 27 26 27 9 14 15 17 16 13 16 12 15 19 20 14 19 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 523 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001600000003C608000000000005801FC00001E00180000000C08C19E043FD0F66B1000AA03357774009284293502A019F9213864D88828B2C0DDD184A50868980248C9A71888C08EC0000240001200008000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-methyl-5-(3-pyrimidin-5-yl-1H-indazol-6-yl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-methyl-5-[3-(5-pyrimidinyl)-1H-indazol-6-yl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-methyl-5-(3-pyrimidin-5-yl-1<I>H</I>-indazol-6-yl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-methyl-5-(3-pyrimidin-5-yl-1H-indazol-6-yl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-methyl-5-(3-pyrimidin-5-yl-1H-indazol-6-yl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-methyl-5-[3-(5-pyrimidyl)-1H-indazol-6-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N5O/c1-3-13-6-12(2)17(8-18(13)21(22)27)14-4-5-16-19(7-14)25-26-20(16)15-9-23-11-24-10-15/h4-11H,3H2,1-2H3,(H2,22,27)(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZLWOLPWRHNRKRK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.15896025 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C=C(C(=C1)C)C2=CC3=C(C=C2)C(=NN3)C4=CN=CN=C4)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C=C(C(=C1)C)C2=CC3=C(C=C2)C(=NN3)C4=CN=CN=C4)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.15896025 27 0 0 0 0 0 0 0 1 -1