68056997 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 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 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 13 14 14 15 16 16 16 17 17 18 19 21 22 23 24 24 24 25 26 27 28 28 29 29 29 30 31 32 32 32 20 13 20 34 14 21 24 18 21 17 22 15 26 23 25 25 27 46 27 31 15 16 33 18 19 23 35 36 37 19 20 22 38 39 40 41 42 43 44 26 45 28 30 47 30 31 32 48 49 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 13 5 15 16 33 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 3.366 2 2.366 11.5263 10.6603 15.0706 15.0706 12.3923 8.9282 7.1962 6.3301 5.4641 9.7942 14.1244 8.9282 9.7942 12.3923 14.1244 13.2583 11.5263 15.6542 13.2583 8.0622 15.3812 7.1962 8.0622 5.4641 4.5981 3.732 3.732 4.5981 2.866 9.7942 10.6603 10.4142 9.7942 9.1742 13.2583 16.2742 13.2583 8.0622 15.9706 15.5738 14.7919 8.0622 6.3301 4.5981 3.1951 4.5981 1.676 1.31 -0.056 1.81 0.31 0.6147 -0.9947 -0.69 -0.69 0.31 -1.19 0.31 0.81 0.31 0.31 1.81 0.31 -0.69 0.81 0.81 -0.19 -1.19 0.81 1.5652 -0.69 -1.19 -0.69 -1.19 0.31 -0.69 0.81 0.81 0.19 -0.31 1.81 2.43 1.81 1.43 -0.19 -1.81 1.43 1.3726 2.1546 1.7579 -1.81 -1.81 -1.81 -1 1.43 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 10 10 12 12 13 14 14 15 17 18 25 27 28 29 29 14 21 18 21 17 22 15 26 23 25 27 31 16 18 19 23 19 22 26 28 30 30 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 653 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 5 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-methyl-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-methyl-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-methyl-<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-methyl-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-methyl-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-methyl-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/C20H17F3N8O/c1-11(29-19(32)13-5-16-15(8-24-13)28-10-31(16)2)14-7-27-18(9-25-14)30-17-4-3-12(6-26-17)20(21,22)23/h3-11H,1-2H3,(H,29,32)(H,26,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ANQIGROKTGJHTJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.14774168 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17F3N8O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CN=C(C=N1)NC2=NC=C(C=C2)C(F)(F)F)NC(=O)C3=NC=C4C(=C3)N(C=N4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CN=C(C=N1)NC2=NC=C(C=C2)C(F)(F)F)NC(=O)C3=NC=C4C(=C3)N(C=N4)C 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 2021.05.07 442.14774168 32 1 0 1 0 0 0 0 1 -1