68329337 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 8 8 8 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 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 17 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 27 30 31 31 32 32 33 33 34 34 28 29 35 58 9 10 15 11 16 39 10 19 18 28 49 29 30 55 12 14 11 13 13 36 37 22 23 19 38 24 25 18 21 40 41 42 43 44 26 27 28 31 32 29 45 30 46 26 47 27 48 50 51 52 33 53 34 54 35 56 35 57 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 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 5.4641 8.0622 2 10.6603 9.7942 11.6065 6.3301 9.7942 9.7942 10.6603 9.7942 8.9282 8.9282 9.7942 11.6065 8.9282 5.4641 5.4641 12.1901 7.1962 4.5981 8.9282 10.6603 8.0622 8.9282 7.1962 8.0622 6.3301 8.9282 10.6603 3.732 4.5981 2.866 3.732 2.866 8.3913 8.3913 11.7991 10.3312 5.6762 6.0747 5.252 4.8535 12.8101 8.3913 11.1972 8.0622 9.4651 6.8671 6.6592 8.0622 11.1972 3.732 5.135 9.7942 2.3291 3.732 2 -1.25 6.25 -6.25 2.75 0.25 1.4453 -2.75 6.25 3.25 1.75 1.25 2.75 1.75 4.25 3.0547 -0.25 -4.25 -3.25 2.25 -1.25 -4.75 4.75 4.75 0.25 -1.25 -0.25 -1.75 -1.75 5.75 5.75 -4.25 -5.75 -4.75 -6.25 -5.75 3.06 1.44 3.644 -0.06 -4.8326 -4.1423 -2.6674 -3.3577 2.25 4.44 4.44 0.87 -1.56 -3.06 0.06 -2.37 6.06 -3.63 -6.06 6.87 -4.44 -6.87 -6.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 6 6 8 8 9 10 11 12 14 14 15 16 16 20 20 21 21 22 23 24 25 31 32 33 34 9 10 15 10 19 29 30 12 11 13 13 22 23 19 24 25 26 27 31 32 29 30 26 27 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 814 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003C608100000000005801F400001E00100800000C0CC19F043DF69FCC1A00A8033777740082802D3532A009D8A13E7CD8886EF2C29D939471086CD613C8D9A798C9809E28000000000000005000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-hydroxyphenyl)ethyl]-4-[[5-(2-oxo-1H-pyridin-4-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-hydroxyphenyl)ethyl]-4-[[5-(2-oxo-1H-pyridin-4-yl)-8-imidazo[1,2-a]pyridinyl]amino]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(4-hydroxyphenyl)ethyl]-4-[[5-(2-oxo-1<I>H</I>-pyridin-4-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-hydroxyphenyl)ethyl]-4-[[5-(2-oxo-1H-pyridin-4-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-hydroxyphenyl)ethyl]-4-[[5-(2-oxidanylidene-1H-pyridin-4-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-hydroxyphenyl)ethyl]-4-[[5-(2-keto-1H-pyridin-4-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H23N5O3/c33-22-7-1-18(2-8-22)11-13-30-27(35)19-3-5-21(6-4-19)31-23-9-10-24(32-16-15-29-26(23)32)20-12-14-28-25(34)17-20/h1-10,12,14-17,31,33H,11,13H2,(H,28,34)(H,30,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XIMAZRFHELECCY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.18008961 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H23N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CCNC(=O)C2=CC=C(C=C2)NC3=CC=C(N4C3=NC=C4)C5=CC(=O)NC=C5)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CCNC(=O)C2=CC=C(C=C2)NC3=CC=C(N4C3=NC=C4)C5=CC(=O)NC=C5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 108 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.18008961 35 0 0 0 0 0 0 0 1 -1