59506984 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 16 9 9 9 8 8 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 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 9 9 9 10 10 11 11 11 12 12 12 12 13 13 13 14 14 17 17 19 20 20 21 22 22 23 23 24 25 25 25 26 26 27 27 28 29 29 29 31 31 32 32 33 33 34 34 35 16 18 36 36 36 15 30 15 16 42 16 17 19 22 25 18 19 24 30 52 13 14 15 37 14 38 39 40 41 18 20 21 21 43 44 23 26 24 45 27 46 47 48 28 49 28 50 51 30 31 33 32 53 34 36 35 54 35 55 56 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 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 10.7404 2 3.366 2.366 12.3241 3.732 12.3241 10.7404 7.1962 8.9282 5.4641 13.8241 14.6901 14.6901 12.8241 11.3241 9.7942 9.7942 8.0622 8.9282 8.0622 6.3301 6.3301 5.4641 7.1962 5.4641 4.5981 4.5981 4.5981 4.5981 3.732 3.732 5.4641 4.5981 5.4641 2.866 13.6636 14.478 15.3007 15.3007 14.478 12.6341 8.9282 7.5252 6.8671 6.5762 7.1962 7.8162 5.4641 4.0611 4.0611 6.001 3.1951 6.001 4.5981 6.001 -2.9878 3.817 4.183 2.451 -0.451 -0.183 -2.183 -1.3783 -3.183 -3.183 -0.183 -1.317 -1.817 -0.817 -1.317 -2.183 -1.683 -2.683 -2.683 -1.183 -1.683 -2.683 -1.683 -1.183 -4.183 -3.183 -1.683 -2.683 1.317 0.317 1.817 2.817 1.817 3.317 2.817 3.317 -0.7181 -2.3996 -1.9246 -0.7093 -0.2344 -2.72 -0.563 -1.373 -1.373 -4.183 -4.803 -4.183 -3.803 -1.373 -2.993 0.127 1.507 1.507 3.937 3.127 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 10 10 17 17 19 20 22 22 23 24 26 27 29 29 31 32 33 34 16 18 16 17 18 19 18 20 21 21 23 26 24 27 28 28 31 33 32 34 35 35 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 813 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1804000000000000000000018000001600000003C608000000000005801FC00001F04100000000D0881DE1433F1B3C81008AC032772740083F0AD651A390998353874D88860F2E0DDD1942108689502C8C9A71888408E00000200040000000000040008000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-yl]-methyl-amino]phenyl]-3-(trifluoromethyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[2-[[cyclopropyl(oxo)methyl]amino]-5-thiazolo[5,4-b]pyridinyl]-methylamino]phenyl]-3-(trifluoromethyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]phenyl]-3-(trifluoromethyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]phenyl]-3-(trifluoromethyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methyl-amino]phenyl]-3-(trifluoromethyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-yl]-methyl-amino]phenyl]-3-(trifluoromethyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H20F3N5O2S/c1-33(20-11-10-19-23(31-20)36-24(30-19)32-21(34)14-8-9-14)18-7-3-6-17(13-18)29-22(35)15-4-2-5-16(12-15)25(26,27)28/h2-7,10-14H,8-9H2,1H3,(H,29,35)(H,30,32,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PWFJODOFZLDJIZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.12898056 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H20F3N5O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1=NC2=C(C=C1)N=C(S2)NC(=O)C3CC3)C4=CC=CC(=C4)NC(=O)C5=CC(=CC=C5)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1=NC2=C(C=C1)N=C(S2)NC(=O)C3CC3)C4=CC=CC(=C4)NC(=O)C5=CC(=CC=C5)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.12898056 36 0 0 0 0 0 0 0 1 -1