67448389 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 8 8 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 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 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 21 21 22 22 23 23 24 25 25 26 26 27 27 28 29 30 30 30 31 32 32 33 33 34 34 35 12 46 19 30 15 20 23 9 15 41 20 24 25 31 57 31 34 10 12 36 11 37 38 13 14 39 40 17 42 18 43 16 20 21 19 44 19 45 22 47 24 48 26 27 49 28 29 28 50 29 51 52 53 54 55 56 32 33 58 35 59 35 60 61 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 9 5 10 12 36 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 54 55 56 57 58 59 60 61 4.5981 2.866 5.4641 6.3301 3.732 5.4641 9.7942 10.6603 3.732 2.866 2.866 4.5981 3.732 2 4.5981 4.5981 3.732 2 2.866 5.4641 3.732 3.732 7.1962 4.5981 8.9282 7.1962 8.0622 8.0622 8.9282 2 10.6603 11.5263 12.3923 11.5263 12.3923 4.269 2.2554 2.654 4.8101 5.2087 3.1951 4.269 1.4631 4.269 1.4631 5.135 3.1951 3.1951 4.5981 6.6592 8.0622 8.0622 9.4651 2.31 1.4631 1.69 9.7942 11.5263 12.9292 11.5263 12.9292 1.56 4.56 -0.94 -2.44 -0.94 -3.94 -4.44 -2.94 0.06 0.56 1.56 0.56 2.06 2.06 -1.44 -2.44 3.06 3.06 3.56 -2.94 -2.94 -3.94 -2.94 -4.44 -3.94 -3.94 -2.44 -4.44 -2.94 5.06 -3.94 -4.44 -3.94 -2.44 -2.94 -0.25 0.6677 -0.0226 -0.0226 0.6677 -1.25 1.75 1.75 3.37 3.37 1.87 -2.63 -4.25 -5.06 -4.25 -1.82 -5.06 -2.63 5.5969 5.37 4.5231 -5.06 -5.06 -4.25 -1.82 -2.63 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 6 6 8 8 9 11 11 13 14 16 16 17 18 21 22 23 23 25 25 26 27 31 32 33 34 20 24 31 34 10 13 14 17 18 20 21 19 19 22 24 26 27 28 29 28 29 32 33 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 622 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000000000000003C788100000000000001F400001E00100800000C2CE19A063FF692C81600A8023777740082882935222009D8A13E6CD88E36FEC4FD9B8E79E8EEF613D8E9E7B8D1A00E20400000000000004080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(hydroxymethyl)-2-(4-methoxyphenyl)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-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-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-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-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-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-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-methoxyphenyl)-3-oxidanyl-propan-2-yl]-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-[2-(4-methoxyphenyl)-1-methylol-ethyl]-2-[4-(2-pyridylamino)phenoxy]nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H26N4O4/c1-34-22-11-7-19(8-12-22)17-21(18-32)31-26(33)24-5-4-16-29-27(24)35-23-13-9-20(10-14-23)30-25-6-2-3-15-28-25/h2-16,21,32H,17-18H2,1H3,(H,28,30)(H,31,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ADXCPNOGHXWWRK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.19540532 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H26N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)CC(CO)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 COC1=CC=C(C=C1)CC(CO)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 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.19540532 35 1 0 1 0 0 0 0 1 -1