49839934 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 16 9 9 9 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 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 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 27 28 28 29 29 30 30 31 31 32 33 33 34 35 35 36 37 38 40 41 41 42 42 43 43 44 36 39 26 26 26 27 13 14 17 15 16 18 25 27 63 32 36 37 39 39 40 70 40 43 15 45 46 16 47 48 49 50 51 52 19 53 54 20 55 56 21 22 57 58 59 23 26 24 60 25 61 25 62 28 29 31 30 64 32 33 34 65 35 34 66 67 38 68 37 38 69 41 42 71 44 72 44 73 74 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 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 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 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 9.8744 2 2.366 3.366 6.3301 5.4641 7.1962 4.5981 8.0622 9.8744 11.458 11.458 6.3301 5.4641 7.1962 6.3301 4.5981 8.0622 4.5981 8.0622 3.732 5.4641 3.732 5.4641 4.5981 2.866 5.4641 5.4641 6.3301 6.3301 4.5981 7.1962 5.4641 4.5981 7.1962 8.9282 8.9282 8.0622 10.458 11.958 12.958 13.458 11.958 12.958 6.7287 5.9316 4.8535 5.252 7.8067 7.4082 5.9316 6.7287 3.9875 4.386 8.6728 8.2742 7.4422 8.0622 8.6822 6.001 3.1951 6.001 4.0611 6.8671 4.0611 5.4641 4.0611 6.6592 8.0622 11.768 13.268 14.078 11.648 13.268 3.3962 -3.299 -1.933 -3.6651 0.201 -4.299 -5.299 0.201 3.201 5.0057 4.201 5.933 -3.799 -5.299 -4.299 -5.799 -3.799 -5.799 -2.799 -6.799 -2.299 -2.299 -1.299 -1.299 -0.799 -2.799 0.701 1.701 2.201 3.201 2.201 3.701 3.701 3.201 4.701 3.701 4.701 5.201 4.201 5.067 5.067 5.933 6.799 6.799 -3.3241 -3.3241 -5.1914 -5.8816 -4.4067 -3.7164 -6.274 -6.274 -3.6914 -4.3816 -5.9067 -5.2164 -6.799 -7.419 -6.799 -2.609 -0.989 -0.989 0.511 1.891 1.891 4.321 3.511 5.011 5.821 3.664 4.53 5.933 7.336 7.336 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 10 10 12 12 19 19 21 22 23 24 28 28 29 30 31 32 33 35 36 37 40 41 42 43 36 39 32 36 37 39 40 43 21 22 23 24 25 25 29 31 30 33 34 35 34 38 37 38 41 42 44 44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 938 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07FA1804000000000000000000000000001600000003C78B102000000005801FE00001F04100000000C08C1DE143FF1B3C81008AC033777740083F0AD751A3909D8353874D88860F2E09D91942108689402C8C9A71889C09E88000240001000001000048000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-pyridylamino)thiazolo[5,4-b]pyridin-5-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-pyridinylamino)-5-thiazolo[5,4-b]pyridinyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-pyridylamino)thiazolo[5,4-b]pyridin-5-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H30F3N7OS/c1-2-41-14-16-42(17-15-41)20-23-9-10-24(19-25(23)32(33,34)35)37-29(43)22-7-5-6-21(18-22)26-11-12-27-30(38-26)44-31(39-27)40-28-8-3-4-13-36-28/h3-13,18-19H,2,14-17,20H2,1H3,(H,37,43)(H,36,39,40) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JLAAAHRHWJQEGI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 617.21846427 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H30F3N7OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 617.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=NC5=C(C=C4)N=C(S5)NC6=CC=CC=N6)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)C3=CC=CC(=C3)C4=NC5=C(C=C4)N=C(S5)NC6=CC=CC=N6)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 115 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 617.21846427 44 0 0 0 0 0 0 0 1 -1