53239962 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 66 67 68 69 70 71 72 73 9 9 9 9 8 8 7 7 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 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 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 23 23 24 25 25 26 26 27 28 29 29 30 30 31 31 32 32 33 34 35 35 36 36 36 37 39 40 40 41 39 42 42 42 27 29 38 14 15 18 16 17 20 21 22 60 22 23 61 22 24 32 38 69 35 38 71 16 43 44 17 45 46 47 48 49 50 19 51 52 21 53 54 55 56 57 58 59 24 25 26 27 62 28 63 28 64 30 31 33 65 34 66 33 34 67 68 37 39 37 40 42 70 41 41 72 73 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 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 66 67 68 69 70 71 72 73 3 3 2 4 9.9282 5.5981 18.0561 20.0561 15.0561 13.4725 13.4725 6.4641 4.732 18.5561 18.5561 19.5561 19.5561 17.0561 16.5561 21.0561 15.5561 14.0561 12.5263 12.5263 11.6603 11.6603 10.7942 10.7942 9.0622 8.1962 9.0622 7.3301 7.3301 8.1962 3.866 3 3.866 5.5981 3 2.134 2.134 3 17.9735 18.6638 18.6638 17.9735 19.4484 20.1387 20.1387 19.4484 16.4735 17.1638 17.1387 16.4484 21.0561 21.6761 21.0561 14.9735 15.6638 15.3661 13.6651 11.6603 11.6603 10.2573 8.1962 9.5991 6.7932 8.1962 6.4641 4.403 4.732 1.597 1.597 -2.201 2.799 1.799 1.799 0.799 0.299 -1.933 -1.933 -0.201 0.6038 -1.0057 -1.201 -1.201 -2.799 -1.067 -2.799 -1.067 -1.933 -1.067 -1.933 -1.067 -0.201 0.299 -0.701 0.799 -1.201 0.299 -0.701 0.299 0.799 -0.701 -0.701 0.299 -1.201 -0.701 0.799 0.299 -0.701 -1.201 0.299 -0.701 1.799 -3.0111 -3.4096 -0.4564 -0.8549 -3.4096 -3.0111 -0.8549 -0.4564 -2.1451 -2.5436 -0.8549 -0.4564 -2.553 -1.933 -1.313 -1.279 -1.6776 0.336 1.1931 1.419 -1.821 -1.011 1.419 -1.011 0.609 -1.821 -1.821 0.609 -1.821 0.609 -1.011 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 23 23 24 25 26 27 29 29 30 31 32 32 35 35 36 36 39 40 22 23 22 24 24 25 26 27 28 28 30 31 33 34 33 34 37 39 37 40 41 41 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 854 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1C00000000000000000000000000001600000003C60C100000000005801F400001F00100000000C0CC19E1C33D6B7C99400A8032462740082882DA132A00999A03E7C988C6EA2C4F99B963828EED41BC8E827B0D0030E00400042000000200080008400000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[3-(4-methylpiperazin-1-yl)propylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[3-(4-methyl-1-piperazinyl)propylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[3-(4-methylpiperazin-1-yl)propylamino]-3<I>H</I>-benzimidazol-5-yl]oxy]phenyl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[3-(4-methylpiperazin-1-yl)propylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-fluoranyl-5-(trifluoromethyl)phenyl]-3-[4-[[2-[3-(4-methylpiperazin-1-yl)propylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[3-(4-methylpiperazino)propylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H31F4N7O2/c1-39-13-15-40(16-14-39)12-2-11-34-27-36-24-10-8-22(18-26(24)37-27)42-21-6-4-20(5-7-21)35-28(41)38-25-17-19(29(31,32)33)3-9-23(25)30/h3-10,17-18H,2,11-16H2,1H3,(H2,34,36,37)(H2,35,38,41) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FJXOXTNXKDDKBD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 585.24753591 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H31F4N7O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 585.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CCCNC2=NC3=C(N2)C=C(C=C3)OC4=CC=C(C=C4)NC(=O)NC5=C(C=CC(=C5)C(F)(F)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CCCNC2=NC3=C(N2)C=C(C=C3)OC4=CC=C(C=C4)NC(=O)NC5=C(C=CC(=C5)C(F)(F)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 585.24753591 42 0 0 0 0 0 0 0 1 -1