49838749 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 16 9 9 9 8 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 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 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 24 24 26 26 27 27 28 28 29 29 30 31 31 35 35 36 36 37 37 38 39 39 40 41 41 42 42 43 25 33 32 32 32 17 24 65 34 18 19 22 20 21 23 17 25 57 25 31 34 37 66 33 36 15 16 17 44 16 45 46 47 48 20 49 50 21 51 52 53 54 55 56 24 58 59 26 27 60 61 28 62 29 63 30 32 30 34 64 33 35 38 67 38 39 40 41 68 40 42 69 43 70 43 71 72 1 1 1 1 1 2 1 1 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 2 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 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 12.4725 9.7942 8.4282 9.4282 14.0561 2 6.3301 3.732 5.4641 14.0561 12.4725 8.0622 10.6603 15.5561 16.4221 16.4221 14.5561 4.5981 3.732 5.4641 4.5981 2.866 6.3301 2.866 13.0561 7.1962 6.3301 8.0622 7.1962 8.0622 11.5263 8.9282 11.5263 7.1962 10.6603 9.7942 8.0622 9.7942 8.9282 8.9282 7.1962 8.0622 7.1962 15.3956 16.2101 17.0327 17.0327 16.2101 4.1996 4.9966 3.52 3.1215 5.6762 6.0747 4.9966 4.1996 14.3661 2.654 2.2554 3.0781 3.4766 7.1962 5.7932 8.5991 2 8.5991 10.6603 9.2573 9.4651 6.6592 8.0622 6.6592 3.6392 -3.056 -3.422 -1.69 6.176 -5.556 0.944 -3.556 -2.556 4.444 5.2487 0.944 3.444 5.31 4.81 5.81 5.31 -4.056 -2.556 -3.556 -2.056 -4.056 -2.056 -5.056 4.444 -2.556 -1.056 -2.056 -0.556 -1.056 4.944 -2.556 3.944 0.444 5.444 3.944 1.944 4.944 3.444 2.444 2.444 3.944 3.444 5.9089 4.2274 4.7023 5.9177 6.3926 -4.531 -4.531 -1.9734 -2.6637 -4.1386 -3.4484 -1.5811 -1.5811 3.907 -3.4734 -4.1637 -5.6386 -4.9484 -3.176 -0.746 -0.746 -6.176 0.634 6.064 5.254 2.134 2.134 4.564 3.754 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 13 13 23 23 26 27 28 29 31 31 35 36 37 37 39 39 41 42 25 33 25 31 33 36 26 27 28 29 30 30 33 35 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 2021.10.14 981 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 3 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 00000371E07BB1804000000000000000000018000001600000003C788100000000005801FC00001F04100800000D08E1DE1631D1B3C81208AC032572740083F0AD651A390998353874D88A70F2E09D91942108689502D8C9A71C88C08E00000240000000000000048000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-yl]phenyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(trifluoromethyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-[[cyclopropyl(oxo)methyl]amino]-5-thiazolo[5,4-b]pyridinyl]phenyl]-3-[4-(2-hydroxyethyl)-1-piperazinyl]-5-(trifluoromethyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(trifluoromethyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(trifluoromethyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(trifluoromethyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-yl]phenyl]-3-[4-(2-hydroxyethyl)piperazino]-5-(trifluoromethyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H29F3N6O3S/c31-30(32,33)21-14-20(16-23(17-21)39-10-8-38(9-11-39)12-13-40)27(42)34-22-3-1-2-19(15-22)24-6-7-25-28(35-24)43-29(36-25)37-26(41)18-4-5-18/h1-3,6-7,14-18,40H,4-5,8-13H2,(H,34,42)(H,36,37,41) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MZVSIXAPZSLLPJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 610.19739447 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H29F3N6O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 610.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1C(=O)NC2=NC3=C(S2)N=C(C=C3)C4=CC(=CC=C4)NC(=O)C5=CC(=CC(=C5)N6CCN(CC6)CCO)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1C(=O)NC2=NC3=C(S2)N=C(C=C3)C4=CC(=CC=C4)NC(=O)C5=CC(=CC(=C5)N6CCN(CC6)CCO)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 139 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 610.19739447 43 0 0 0 0 0 0 0 1 -1