49839808 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 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 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 37 38 38 39 39 40 40 41 41 42 43 25 33 31 31 31 16 36 17 18 21 19 20 22 16 25 61 25 32 30 36 68 33 35 14 15 16 44 15 45 46 47 48 19 49 50 20 51 52 53 54 55 56 23 57 58 24 59 60 26 27 62 63 64 28 31 29 65 30 66 30 67 33 34 37 69 37 38 39 70 40 41 42 43 42 71 43 72 73 74 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 2 1 2 1 1 1 2 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 13.3385 2 3.366 2.366 14.9221 7.1962 2.866 2.866 14.9221 13.3385 6.3301 11.5263 16.4221 17.2882 17.2882 15.4221 2 3.732 2 3.732 2.866 2.866 3.732 2 13.9221 3.732 4.5981 4.5981 5.4641 5.4641 2.866 12.3923 12.3923 11.5263 10.6603 7.1962 10.6603 9.7942 8.0622 9.7942 8.9282 8.9282 8.0622 16.2617 17.0761 17.8987 17.8987 17.0761 1.788 1.3894 4.3426 3.9441 1.3894 1.788 3.9441 4.3426 2.654 2.2554 3.0781 3.4766 15.2321 1.69 1.4631 2.31 4.5981 4.5981 6.001 6.3301 11.5263 10.1233 10.3312 8.9282 8.9282 7.5252 2.5792 1.884 2.25 0.5179 5.116 -0.116 -1.616 -3.616 3.384 4.1887 1.384 2.384 4.25 3.75 4.75 4.25 -2.116 -2.116 -3.116 -3.116 -0.616 -4.616 -0.116 -5.116 3.384 0.884 -0.616 1.384 -0.116 0.884 1.384 3.884 2.884 4.384 2.884 0.884 3.884 2.384 1.384 1.384 2.884 0.884 2.384 3.6511 3.1674 3.6423 4.8577 5.3326 -1.5334 -2.2237 -2.2237 -1.5334 -3.0084 -3.6986 -3.6986 -3.0084 -0.0334 -0.7237 -5.1986 -4.5084 2.847 -4.5791 -5.426 -5.653 -1.236 2.004 -0.426 2.004 5.004 4.194 1.074 3.504 0.264 2.694 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 38 38 39 39 40 41 25 33 25 32 33 35 26 27 28 29 30 30 33 34 37 37 40 41 42 43 42 43 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 970 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 00000371E07BB1804000000000000000000018000001600000003C788100000000005801FC00001F04100000000D08C1DE1433D1B3C81008AC032572740083F0AD651A390998353874D88860F2E09D91942108689502C8C9A71888C08EC8000040001000009000008000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[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-[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-[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-[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-[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-[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/C31H31F3N6O2S/c1-2-39-13-15-40(16-14-39)18-22-9-10-23(17-24(22)31(32,33)34)35-27(41)20-5-3-19(4-6-20)25-11-12-26-29(36-25)43-30(37-26)38-28(42)21-7-8-21/h3-6,9-12,17,21H,2,7-8,13-16,18H2,1H3,(H,35,41)(H,37,38,42) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XXXWJQZIXCXBDS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 608.21812991 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H31F3N6O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 608.7 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)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)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 2021.10.14 608.21812991 43 0 0 0 0 0 0 0 1 -1