44413316 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 74 75 76 8 7 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 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 26 27 28 28 29 30 30 30 31 31 32 33 33 34 35 35 35 36 36 36 37 37 37 38 10 13 14 15 16 20 23 26 25 26 7 27 61 29 62 30 38 65 32 38 76 11 12 39 15 40 41 16 42 43 17 44 45 18 46 47 48 49 50 51 19 52 53 19 54 55 56 57 21 22 23 58 24 59 25 25 60 27 28 29 31 33 35 36 37 32 63 34 34 64 66 67 68 69 70 71 72 73 74 75 2 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 26 4 5 27 28 6 2 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 74 75 76 4.5981 9.0323 9.6509 8.7354 10.2653 9.592 9.0084 3.732 5.4641 9.2385 10.189 8.4942 9.7766 8.0818 10.3952 8.7004 9.5704 7.8755 8.6198 9.8571 9.1128 10.8077 9.3191 11.0139 10.2696 9.3191 9.0084 8.0622 8.0622 2.866 7.1962 6.3301 7.1962 6.3301 2 2.366 3.366 4.5981 8.6492 10.8087 10.2764 8.1666 7.9189 10.1042 10.3518 7.4621 7.9944 10.7229 10.9705 8.0808 8.613 10.19 9.6577 7.5479 7.3003 8.9118 8.1319 8.5235 11.2691 11.6032 10.212 9.201 7.1962 7.1962 3.732 5.7932 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 5.4641 -5.244 4.1811 1.2456 -2.184 -2.684 -4.744 -5.5488 -3.744 -3.744 3.2026 2.8919 2.5347 4.8489 4.4917 1.9134 1.5562 5.8274 5.4702 6.1381 0.267 -0.4008 -0.0436 -1.3793 -1.0221 -1.69 -2.9888 -3.9393 -4.244 -5.244 -4.244 -3.744 -4.244 -5.744 -5.244 -4.744 -3.378 -5.11 -4.244 3.3952 2.9125 3.5057 3.0611 2.3035 4.3226 5.0802 4.4712 3.8779 1.387 2.1446 1.5356 0.9424 5.848 6.4412 5.9966 5.239 6.685 6.5206 -0.2082 0.3704 -1.2147 -4.744 -6.1381 -3.124 -6.364 -3.124 -5.554 -4.2071 -5.054 -5.281 -3.068 -2.8411 -3.688 -5.42 -5.647 -4.8 -3.124 8 8 8 8 8 8 8 8 8 8 8 8 20 20 21 22 23 24 28 28 29 31 32 33 21 22 23 24 25 25 29 31 33 32 34 34 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1080 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 4 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 00000371F07BE0000000000000000000000000000001620000003C5881000000000058010000001E00180000000CA8C1180433C083E20000A8032462540082040021020218A800386498882022C0D191842008689402C8C8271080000E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-tert-butyl-3-[(3E)-3-[5-[4-(1-piperidyl)-1-piperidyl]benzimidazol-2-ylidene]-1,2-dihydroindazol-5-yl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-tert-butyl-3-[(3E)-3-[5-[4-(1-piperidinyl)-1-piperidinyl]-2-benzimidazolylidene]-1,2-dihydroindazol-5-yl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-<I>tert</I>-butyl-3-[(3<I>E</I>)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)benzimidazol-2-ylidene]-1,2-dihydroindazol-5-yl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-tert-butyl-3-[(3E)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)benzimidazol-2-ylidene]-1,2-dihydroindazol-5-yl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-tert-butyl-3-[(3E)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)benzimidazol-2-ylidene]-1,2-dihydroindazol-5-yl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-tert-butyl-3-[(3E)-3-[5-(4-piperidinopiperidino)benzimidazol-2-ylidene]indazolin-5-yl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H38N8O/c1-29(2,3)33-28(38)30-19-7-9-23-22(17-19)26(35-34-23)27-31-24-10-8-21(18-25(24)32-27)37-15-11-20(12-16-37)36-13-5-4-6-14-36/h7-10,17-18,20,34-35H,4-6,11-16H2,1-3H3,(H2,30,33,38)/b27-26+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VJWHQGVCJFHZEW-CYYJNZCTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.31685787 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H38N8O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)NC1=CC2=C(C=C1)NNC2=C3N=C4C=CC(=CC4=N3)N5CCC(CC5)N6CCCCC6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)NC1=CC\2=C(C=C1)NN/C2=C/3\N=C4C=CC(=CC4=N3)N5CCC(CC5)N6CCCCC6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.31685787 38 0 0 0 1 1 0 0 1 -1