70245525 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 9 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 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 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 16 16 16 17 17 17 18 18 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 30 30 31 31 32 27 15 19 9 10 11 10 12 15 17 41 16 19 42 29 53 54 13 15 14 12 33 19 20 34 20 35 18 36 37 21 38 39 22 24 40 25 26 23 43 27 30 28 44 29 45 31 46 28 47 32 48 49 50 32 51 52 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 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 12.36 6.3301 9.36 6.3301 7.2764 4.5981 9.36 2.866 5.4641 6.3301 7.2764 7.86 4.5981 5.4641 5.4641 10.36 4.5981 10.86 8.86 4.5981 3.732 10.36 10.86 11.86 3.732 2.866 11.86 12.36 2.866 10.36 2 2 7.469 4.0611 5.4641 10.9426 10.2523 5.2087 4.8101 4.0611 4.0611 9.05 9.74 12.17 4.269 2.866 12.98 9.823 10.05 10.8969 1.4631 1.4631 2.3291 3.403 -5.5701 1.2601 -0.3739 -0.7399 -2.0447 1.2601 -2.106 5.2601 -0.2399 -1.7399 -0.4352 -1.2399 -0.7399 -2.2399 0.7601 -2.106 2.2601 -2.972 -1.2399 -1.7399 2.7601 -3.838 -4.704 -2.972 3.7601 2.2601 -4.704 -3.838 4.2601 -5.5701 2.7601 3.7601 0.1541 -0.4299 -2.8599 -1.8939 -1.4954 2.1524 2.8427 -2.0499 0.9501 -2.6429 -3.838 -2.435 4.0701 1.6401 -3.838 -5.2601 -6.107 -5.8801 2.4501 4.0701 5.5701 5.5701 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 5 5 9 10 11 13 14 18 18 21 21 22 23 24 25 26 27 29 31 9 10 11 10 12 13 14 12 20 20 22 24 25 26 23 27 28 29 31 28 32 32 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 664 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1000000000000000000000000000001600000003C608000000000005801F400001F00100000000C08C19F0C3FF09FCC1800A8033777740082802D3712A009D8A1B874D88868FAC0DDB1942188689602C8C9E71888400E00000240000000000000048000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N5-[(3-aminophenyl)methyl]-N2-[(4-fluoro-3-methyl-phenyl)methyl]imidazo[1,2-a]pyridine-2,5-dicarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N5-[(3-aminophenyl)methyl]-N2-[(4-fluoro-3-methylphenyl)methyl]imidazo[1,2-a]pyridine-2,5-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-<I>N</I>-[(3-aminophenyl)methyl]-2-<I>N</I>-[(4-fluoro-3-methylphenyl)methyl]imidazo[1,2-a]pyridine-2,5-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-N-[(3-aminophenyl)methyl]-2-N-[(4-fluoro-3-methylphenyl)methyl]imidazo[1,2-a]pyridine-2,5-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N5-[(3-aminophenyl)methyl]-N2-[(4-fluoranyl-3-methyl-phenyl)methyl]imidazo[1,2-a]pyridine-2,5-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-(3-aminobenzyl)-N-(4-fluoro-3-methyl-benzyl)imidazo[1,2-a]pyridine-2,5-dicarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H22FN5O2/c1-15-10-17(8-9-19(15)25)13-27-23(31)20-14-30-21(6-3-7-22(30)29-20)24(32)28-12-16-4-2-5-18(26)11-16/h2-11,14H,12-13,26H2,1H3,(H,27,31)(H,28,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YIIIEHYTDJCDMU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.17575312 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H22FN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)CNC(=O)C2=CN3C(=N2)C=CC=C3C(=O)NCC4=CC(=CC=C4)N)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)CNC(=O)C2=CN3C(=N2)C=CC=C3C(=O)NCC4=CC(=CC=C4)N)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.17575312 32 0 0 0 0 0 0 0 1 -1