49838989 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 16 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 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 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 15 15 16 16 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 25 27 27 28 28 29 29 30 30 33 33 35 35 36 36 37 39 39 40 40 41 42 42 43 43 44 26 34 31 31 31 17 38 18 19 22 20 21 23 17 26 62 26 33 32 38 69 34 36 38 40 72 15 16 17 45 16 46 47 48 49 20 50 51 21 52 53 54 55 56 57 24 58 59 25 60 61 27 28 63 64 65 29 31 30 66 32 67 32 68 34 35 37 70 37 39 71 41 42 41 43 73 44 74 44 75 76 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 15.0706 8.0622 9.0622 7.0622 16.6542 8.9282 5.4641 3.732 16.6542 15.0706 9.7942 13.2583 10.6603 18.1542 19.0202 19.0202 17.1542 4.5981 5.4641 3.732 4.5981 6.3301 2.866 7.1962 2 15.6542 8.0622 7.1962 8.9282 8.0622 8.0622 8.9282 14.1244 14.1244 13.2583 12.3923 12.3923 9.7942 11.5263 10.6603 11.5263 10.6603 9.7942 9.7942 17.9937 18.8082 19.6308 19.6308 18.8082 4.1996 4.9966 6.0747 5.6762 3.1215 3.52 4.9966 4.1996 5.9316 6.7287 3.2646 2.4675 16.9642 1.69 1.4631 2.31 6.6592 9.4651 8.0622 10.3312 13.2583 11.8554 11.1972 12.0632 10.6603 9.2573 9.2573 2.8292 -5.366 -4.366 -4.366 5.366 0.134 -2.866 -1.866 3.634 4.4387 -1.366 2.634 0.134 4.5 4 5 4.5 -3.366 -1.866 -2.866 -1.366 -3.366 -1.366 -2.866 -1.866 3.634 -3.366 -1.866 -2.866 -1.366 -4.366 -1.866 4.134 3.134 4.634 3.134 4.134 -0.366 2.634 1.134 1.634 3.134 1.634 2.634 5.0989 3.4174 3.8923 5.1077 5.5826 -3.841 -3.841 -1.9737 -1.2834 -2.7584 -3.4486 -0.8911 -0.8911 -3.841 -3.841 -0.8911 -0.8911 3.097 -1.3291 -2.176 -2.403 -1.556 -3.176 -0.746 -1.676 5.254 4.444 -0.176 1.324 3.754 1.324 2.944 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 12 12 24 24 27 28 29 30 33 33 35 36 39 39 40 40 42 43 26 34 26 33 34 36 27 28 29 30 32 32 34 35 37 37 41 42 41 43 44 44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 996 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB1804000000000000000000018000001600000003C788100000000005801FC00001F04100000000D08C1DE1433D1B3C81008AC032572740083F0AD611A390998353874988860F2E09991942008689502C8C8271080C00E88000040001000001000008000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[3-[[[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)anilino]-oxomethyl]amino]phenyl]-2-thiazolo[5,4-b]pyridinyl]cyclopropanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[5-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[3-[[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H32F3N7O2S/c1-2-40-12-14-41(15-13-40)18-21-8-9-23(17-24(21)31(32,33)34)36-29(43)35-22-5-3-4-20(16-22)25-10-11-26-28(37-25)44-30(38-26)39-27(42)19-6-7-19/h3-5,8-11,16-17,19H,2,6-7,12-15,18H2,1H3,(H2,35,36,43)(H,38,39,42) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JBCJJEHPSVVXAK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 623.22902895 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H32F3N7O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 623.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=CC(=C3)C4=NC5=C(C=C4)N=C(S5)NC(=O)C6CC6)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=CC(=C3)C4=NC5=C(C=C4)N=C(S5)NC(=O)C6CC6)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 131 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 623.22902895 44 0 0 0 0 0 0 0 1 -1