68057120 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 9 9 9 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 16 17 17 18 19 20 22 22 22 23 24 24 24 25 26 27 28 29 29 30 30 30 31 32 33 33 33 21 13 16 20 14 21 38 15 20 18 23 19 27 25 26 26 28 49 28 32 15 17 19 22 34 23 24 35 36 18 37 21 25 39 40 41 42 43 44 45 46 47 27 48 29 31 50 31 32 33 51 52 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 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 14 6 19 22 34 3 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 2 2.366 3.366 11.5263 15.0706 10.6603 15.0706 12.3923 8.9282 7.1962 6.3301 4.5981 14.1244 9.7942 14.1244 15.3812 13.2583 12.3923 8.9282 15.6542 11.5263 9.7942 13.2583 16.3597 8.0622 7.1962 8.0622 5.4641 5.4641 3.732 4.5981 3.732 2.866 9.7942 15.3607 14.7674 13.2583 10.6603 16.2742 10.4142 9.7942 9.1742 13.2583 16.4876 16.9664 16.2319 8.0622 8.0622 6.3301 6.001 4.5981 3.1951 1.31 -0.056 1.676 1.81 0.6147 0.31 -0.9947 -0.69 -0.69 0.31 -1.19 -1.19 0.31 0.81 -0.69 1.5652 0.81 0.31 0.31 -0.19 0.81 1.81 -1.19 1.7715 0.81 -0.69 -1.19 -0.69 0.31 0.31 0.81 -0.69 0.81 0.19 2.1849 1.6526 1.43 -0.31 -0.19 1.81 2.43 1.81 -1.81 1.1648 1.8993 2.3781 1.43 -1.81 -1.81 0.62 1.43 -1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 5 5 7 7 8 8 9 9 10 10 12 12 13 13 14 15 17 19 26 28 29 30 30 13 20 15 20 18 23 19 27 25 26 28 32 15 17 22 23 18 25 27 29 31 31 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 668 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 00000371E07BE1800000000000000000000000000001600000002C58B000000000005801FE00001F00100000000C28C19E143FF0B7CC1000A8033777740082802D3712A009D8A1B874D88868F2C0DDF1942508689602C8C9A71C09001C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-N-[1-[5-[[5-(trifluoromethyl)-2-pyridyl]amino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-N-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyrazinyl]ethyl]-6-imidazo[4,5-c]pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-<I>N</I>-[1-[5-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-N-[1-[5-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-N-[1-[5-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-N-[1-[5-[[5-(trifluoromethyl)-2-pyridyl]amino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19F3N8O/c1-3-32-11-29-16-9-25-14(6-17(16)32)20(33)30-12(2)15-8-28-19(10-26-15)31-18-5-4-13(7-27-18)21(22,23)24/h4-12H,3H2,1-2H3,(H,30,33)(H,27,28,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JDFHCFWMCASBRU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.16339175 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19F3N8O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C=NC2=CN=C(C=C21)C(=O)NC(C)C3=CN=C(C=N3)NC4=NC=C(C=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C=NC2=CN=C(C=C21)C(=O)NC(C)C3=CN=C(C=N3)NC4=NC=C(C=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.16339175 33 1 0 1 0 0 0 0 1 -1