68604186 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 9 8 8 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 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 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 28 29 29 30 30 31 31 32 18 17 20 13 8 13 34 17 27 21 28 48 28 31 9 10 33 11 12 35 36 37 15 38 16 39 14 17 19 18 40 18 41 26 42 22 23 24 25 24 43 25 44 45 46 27 47 49 29 30 50 32 51 32 52 53 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 8 4 9 10 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 50 51 52 53 2 8.0622 7.1962 5.4641 7.1962 11.5263 13.2583 5.4641 4.5981 6.3301 4.5981 3.732 6.3301 6.3301 3.732 2.866 7.1962 2.866 5.4641 8.9282 10.6603 9.7942 8.9282 10.6603 9.7942 5.4641 6.3301 12.3923 12.3923 13.2583 14.1244 14.1244 6.001 4.9272 6.6401 6.8671 6.0201 5.135 3.732 3.732 2.3291 4.9272 9.7942 8.3913 11.1972 9.7942 4.9272 11.5263 6.3301 11.8554 13.2583 14.6613 14.6613 3.56 -0.94 0.56 0.56 -2.44 -2.94 -2.94 1.56 2.06 2.06 3.06 1.56 0.06 -0.94 3.56 2.06 -1.44 3.06 -1.44 -1.44 -2.44 -0.94 -2.44 -1.44 -2.94 -2.44 -2.94 -2.44 -1.44 -0.94 -2.44 -1.44 1.25 0.25 1.5231 2.37 2.5969 3.37 0.94 4.18 1.75 -1.13 -0.32 -2.75 -1.13 -3.56 -2.75 -3.56 -3.56 -1.13 -0.32 -2.75 -1.13 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 9 9 11 12 14 14 15 16 19 20 20 21 21 22 23 26 28 29 30 31 17 27 28 31 10 11 12 15 16 17 19 18 18 26 22 23 24 25 24 25 27 29 30 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 578 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1000000000000000000000000000000000000003C788100000000000001F400001F00100000000C2CC19A0C3FF692C81400A8023777740082882935222009D8A13E6CD88C26FEC4FD9B8E39E8EEF613C8E9E7B8D1800E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(4-fluorophenyl)ethyl]-2-[4-(2-pyridylamino)phenoxy]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(4-fluorophenyl)ethyl]-2-[4-(2-pyridinylamino)phenoxy]-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-(4-fluorophenyl)ethyl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(4-fluorophenyl)ethyl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(4-fluorophenyl)ethyl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(4-fluorophenyl)ethyl]-2-[4-(2-pyridylamino)phenoxy]nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H21FN4O2/c1-17(18-7-9-19(26)10-8-18)29-24(31)22-5-4-16-28-25(22)32-21-13-11-20(12-14-21)30-23-6-2-3-15-27-23/h2-17H,1H3,(H,27,30)(H,29,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UBXGUGNTHACELT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.16485409 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H21FN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)F)NC(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)NC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)F)NC(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)NC4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.16485409 32 1 0 1 0 0 0 0 1 -1