73272305 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 9 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 26 26 27 27 28 29 29 29 30 30 30 24 14 8 9 12 5 16 25 43 25 26 25 27 10 14 11 13 11 15 16 17 31 18 32 19 33 34 35 36 18 37 38 20 21 22 39 23 40 24 41 24 42 28 29 28 30 44 45 46 47 48 49 50 1 2 1 1 1 1 2 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 4 -1 5 16 11 36 3 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 9.5639 4.982 4.393 4.982 5.2927 3.6464 4.9355 5.3392 4.393 5.9228 5.3392 3.527 3.527 5.6499 6.9228 5.6499 2.661 2.661 6.6284 7.2962 6.939 8.2747 7.9176 8.5854 4.6249 2.9785 4.2677 3.2892 2 4.5783 3.527 3.527 6.9228 7.5428 6.9228 6.2566 2.124 2.124 7.1036 6.525 8.6888 8.1102 5.8994 2.8751 1.8721 1.3933 2.1279 5.1677 4.771 3.989 -4.4409 -4.3603 -2.3608 0.6388 1.5893 2.1274 3.2841 -2.6655 -1.3607 -1.8608 -1.056 -2.8608 -0.8608 -3.616 -1.8608 -0.1055 -2.3608 -1.3607 -3.8222 -3.0779 -4.7728 -3.2841 -4.979 -4.2347 2.3336 2.8717 4.0284 3.8222 2.6655 4.979 -3.4808 -0.2408 -2.4808 -1.8608 -1.2408 0.0224 -2.6708 -1.0508 -2.4886 -5.2342 -2.8227 -5.5683 1.7172 4.2837 3.2722 2.5376 2.0588 4.7864 5.5683 5.1716 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 6 6 7 7 8 9 9 10 12 13 17 19 19 20 21 22 23 26 27 8 9 12 16 25 26 25 27 10 11 13 11 17 18 18 20 21 22 23 24 24 28 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 613 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA1000000000000000000000000000001600000003C588000000000005801FC00001F00180000000C0CC19E0C3FD0B76E1800A803B47764009280293702A00DD821B864D88828F2C0DDF1842508688802C8C9A71889C09E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[(4,6-dimethylpyrimidin-2-yl)hydrazono]methyl]-2-methyl-indolizin-3-yl]-(4-fluorophenyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[(4,6-dimethyl-2-pyrimidinyl)hydrazinylidene]methyl]-2-methyl-3-indolizinyl]-(4-fluorophenyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylindolizin-3-yl]-(4-fluorophenyl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylindolizin-3-yl]-(4-fluorophenyl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-indolizin-3-yl]-(4-fluorophenyl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[(4,6-dimethylpyrimidin-2-yl)hydrazono]methyl]-2-methyl-indolizin-3-yl]-(4-fluorophenyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H20FN5O/c1-14-12-15(2)27-23(26-14)28-25-13-19-16(3)21(29-11-5-4-6-20(19)29)22(30)17-7-9-18(24)10-8-17/h4-13H,1-3H3,(H,26,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IVBWVVZQOOMGEN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.16518844 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H20FN5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NC(=N1)NN=CC2=C3C=CC=CN3C(=C2C)C(=O)C4=CC=C(C=C4)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NC(=N1)NN=CC2=C3C=CC=CN3C(=C2C)C(=O)C4=CC=C(C=C4)F)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.16518844 30 0 0 0 1 0 1 0 1 -1