49839584 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 77 16 9 9 9 8 8 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 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 13 14 14 14 15 15 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 24 26 26 27 27 28 28 29 29 32 32 34 34 35 35 36 36 37 38 39 39 40 41 41 42 42 43 44 44 44 25 33 31 31 31 16 37 17 18 21 19 20 22 16 25 60 25 32 30 37 69 33 35 14 15 16 45 15 46 47 48 49 19 50 51 20 52 53 54 55 56 57 23 58 59 24 61 62 26 27 63 64 65 28 31 29 66 30 67 30 68 33 34 38 70 36 38 40 41 39 71 40 42 72 43 44 43 73 74 75 76 77 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 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 1 1 1 2 1 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 77 9.8744 2 2.366 3.366 11.458 6.3301 5.4641 7.1962 11.458 9.8744 4.5981 8.0622 12.958 13.8241 13.8241 11.958 6.3301 5.4641 7.1962 6.3301 4.5981 8.0622 4.5981 8.0622 10.458 3.732 5.4641 3.732 5.4641 4.5981 2.866 8.9282 8.9282 8.0622 7.1962 6.3301 5.4641 7.1962 5.4641 6.3301 5.4641 4.5981 4.5981 5.4641 12.7976 13.612 14.4346 14.4346 13.612 6.7287 5.9316 4.8535 5.252 7.8067 7.4082 5.9316 6.7287 3.9875 4.386 11.768 8.6728 8.2742 7.4422 8.0622 8.6822 6.001 3.1951 6.001 4.0611 8.0622 6.6592 6.8671 4.0611 4.0611 6.0841 5.4641 4.8441 3.8292 -2.866 -1.5 -3.232 6.366 0.634 -3.866 -4.866 4.634 5.4387 0.634 3.634 5.5 5 6 5.5 -3.366 -4.866 -3.866 -5.366 -3.366 -5.366 -2.366 -6.366 4.634 -1.866 -1.866 -0.866 -0.866 -0.366 -2.366 5.134 4.134 5.634 4.134 3.634 1.134 5.134 2.134 2.634 4.134 2.634 3.634 5.134 6.0989 4.4174 4.8923 6.1077 6.5826 -2.8911 -2.8911 -4.7584 -5.4486 -3.9737 -3.2834 -5.841 -5.841 -3.2584 -3.9486 4.097 -5.4737 -4.7834 -6.366 -6.986 -6.366 -2.176 -0.556 -0.556 0.944 6.254 5.444 2.324 2.324 3.944 5.134 5.754 5.134 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 23 23 26 27 28 29 32 32 34 35 36 36 39 39 41 42 25 33 25 32 33 35 26 27 28 29 30 30 33 34 38 38 40 41 40 42 43 43 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1010 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 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 00000371F07FB1804000000000000000000018000001600000003C788100000000005801FC00001F04100000000D08C1DE1433D1B3C81008AC032572740083F0AD651A390998353874D88860F2E09D91942108689502C8C9A71889C09EC8000240001000009000048000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[[cyclopropyl(oxo)methyl]amino]-5-thiazolo[5,4-b]pyridinyl]-N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-<I>N</I>-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H33F3N6O2S/c1-3-40-12-14-41(15-13-40)18-22-8-9-23(17-25(22)32(33,34)35)36-29(43)21-5-4-19(2)24(16-21)26-10-11-27-30(37-26)44-31(38-27)39-28(42)20-6-7-20/h4-5,8-11,16-17,20H,3,6-7,12-15,18H2,1-2H3,(H,36,43)(H,38,39,42) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KBMWVCCFUJDZOP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 622.23377998 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H33F3N6O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 622.7 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(=C(C=C3)C)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)C3=CC(=C(C=C3)C)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 2021.10.14 119 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 622.23377998 44 0 0 0 0 0 0 0 1 -1