49839694 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 17 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 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 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 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 38 39 39 40 40 41 42 43 43 44 42 26 34 32 32 32 17 37 18 19 22 20 21 23 17 26 62 26 33 31 37 69 34 36 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 32 30 66 31 67 31 68 34 35 38 70 38 39 40 71 41 42 41 43 72 44 44 73 74 1 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 1 1 2 2 1 1 1 2 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 5.4641 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 5.4641 7.1962 6.3301 5.4641 6.3301 5.4641 4.5981 4.5981 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 8.6728 8.2742 11.768 7.4422 8.0622 8.6822 6.001 3.1951 6.001 4.0611 8.0622 6.6592 6.8671 4.0611 4.0611 5.134 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 1.134 5.134 3.634 2.134 2.634 4.134 2.634 3.634 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 -5.4737 -4.7834 4.097 -6.366 -6.986 -6.366 -2.176 -0.556 -0.556 0.944 6.254 5.444 2.324 2.324 3.944 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 11 11 13 13 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 31 31 34 35 38 38 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 1020 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 00000371E07BB1804400000000000000000018000001600000003C788100000000005801FC00001F06100000000D0AC1DE3433D1B3C81008AC032572740083F0AD651F390998353876D88860F2E19F91942108689502C8C9A71889C09E8C000240001100001800048000220000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-3-[2-[[cyclopropyl(oxo)methyl]amino]-5-thiazolo[5,4-b]pyridinyl]-N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-<I>N</I>-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloranyl-3-[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H30ClF3N6O2S/c1-2-40-11-13-41(14-12-40)17-20-5-7-21(16-23(20)31(33,34)35)36-28(43)19-6-8-24(32)22(15-19)25-9-10-26-29(37-25)44-30(38-26)39-27(42)18-3-4-18/h5-10,15-16,18H,2-4,11-14,17H2,1H3,(H,36,43)(H,38,39,42) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QTLMDRVNGDTFCJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 642.1791576 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H30ClF3N6O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 643.1 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)Cl)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)Cl)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 2021.10.14 642.1791576 44 0 0 0 0 0 0 0 1 -1