57580725 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 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 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 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 22 23 24 25 25 25 27 29 29 30 30 31 31 32 32 33 33 26 28 34 55 9 10 15 11 16 38 10 17 25 28 49 26 27 50 12 13 11 14 14 35 18 19 36 17 37 20 21 39 26 40 27 41 23 42 24 43 23 24 28 44 45 29 46 47 48 30 31 32 51 33 52 34 53 34 54 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 5.4641 2.866 2.866 8.0622 7.1962 9.0084 3.732 7.1962 7.1962 8.0622 7.1962 6.3301 7.1962 6.3301 9.0084 6.3301 9.592 6.3301 8.0622 6.3301 5.4641 4.5981 5.4641 4.5981 2.866 6.3301 8.0622 3.732 2.866 2 3.732 2 3.732 2.866 5.7932 5.7932 9.201 7.7331 10.212 5.7932 8.5991 6.8671 5.4641 5.4641 4.0611 2.654 2.2554 8.5991 4.269 7.1962 1.4631 4.269 1.4631 4.269 2.3291 6.595 -0.905 -6.905 3.095 0.595 1.7903 -2.405 6.595 3.595 2.095 1.595 3.095 4.595 2.095 3.3997 0.095 2.595 5.095 5.095 -0.905 0.595 -0.905 -1.405 0.095 -2.905 6.095 6.095 -1.405 -3.905 -4.405 -4.405 -5.405 -5.405 -5.905 3.405 1.785 3.989 0.285 2.595 4.785 4.785 -1.215 1.215 -2.025 0.405 -2.3224 -3.0127 6.405 -2.715 7.215 -4.095 -4.095 -5.715 -5.715 -7.215 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 13 13 15 16 16 18 19 20 21 22 22 29 29 30 31 32 33 9 10 15 10 17 26 27 12 11 14 14 18 19 17 20 21 26 27 23 24 23 24 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 798 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003C608100000000005801F400001E00100800000C0CC19F043DF69FCC1A00A8033777740082802D3532A009D8A13E7CD8886EF2C29D939471086CD613C8D9A798D9029E28000000000000005000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-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>-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-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-(4-hydroxybenzyl)-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/C26H21N5O3/c32-21-7-1-17(2-8-21)16-29-26(34)18-3-5-20(6-4-18)30-22-9-10-23(31-14-13-28-25(22)31)19-11-12-27-24(33)15-19/h1-15,30,32H,16H2,(H,27,33)(H,29,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MJHCEIVPBUCHRQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.16443955 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H21N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CNC(=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=C1CNC(=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 2021.10.14 451.16443955 34 0 0 0 0 0 0 0 1 -1