67948092 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 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 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 20 20 21 21 22 22 22 23 24 24 25 25 26 26 26 27 28 28 29 19 7 8 9 12 16 39 9 10 23 27 30 14 15 10 21 22 23 17 18 19 13 31 32 20 24 17 33 18 34 19 35 36 37 38 25 26 27 40 41 42 43 44 28 45 29 46 30 47 48 49 29 50 51 2 1 1 1 1 1 1 2 1 2 1 3 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 5.2531 4.6783 7.2101 4.6783 2 5.5172 4.9889 3.732 5.2619 3.732 5.6103 8.1886 8.4993 4.3211 5.9674 6.8994 4.6318 6.2781 5.9209 7.8314 2.866 6.2619 2.866 9.4778 8.1421 6.8529 2 9.7884 9.1206 6.1851 8.2092 8.8024 3.7144 6.3815 6.92 7.5132 4.2177 6.8848 6.796 2.866 6.2619 6.8819 6.2619 2.866 9.8918 7.728 6.3266 7.0842 1.4631 10.3951 9.3132 1.3776 -3.1688 1.7901 -4.7782 -4.4735 4.9735 -2.2182 -3.4735 -3.9735 -4.4735 -0.3172 1.9963 2.9468 -1.4739 -2.012 0.8395 -0.5234 -1.0615 0.6333 3.6911 -2.9735 -3.9735 -4.9735 3.153 4.6416 3.4849 -3.4735 4.1035 4.8478 4.2292 1.3766 1.9089 -1.6018 -2.4735 0.2199 0.7522 -0.0619 -0.9336 2.2515 -2.3535 -4.5935 -3.9735 -3.3535 -5.5935 2.6916 5.1031 3.1572 2.9096 -3.1635 4.2314 5.4372 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 7 7 8 8 10 11 11 13 13 14 15 20 21 24 25 28 8 9 9 10 23 27 14 15 10 21 23 17 18 20 24 17 18 25 27 28 29 29 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 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07BA0000000000000000000000000000001600000003C608000000000005801FC00001E00100000000C0CC19F043FD0B7CC1000B807B677640082802D3512A009D8A1B874D888E8F2C0DDF1942508688002C8C9AF1889809E88000000001000001000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-oxo-ethyl]amino]methyl]phenyl]acetonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[[2-[4-(2-methyl-1-imidazo[4,5-c]pyridinyl)phenyl]-2-oxoethyl]amino]methyl]phenyl]acetonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-oxoethyl]amino]methyl]phenyl]acetonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-oxoethyl]amino]methyl]phenyl]acetonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-oxidanylidene-ethyl]amino]methyl]phenyl]ethanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[[2-keto-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]amino]methyl]phenyl]acetonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H21N5O/c1-17-28-22-15-26-13-11-23(22)29(17)21-8-6-19(7-9-21)24(30)16-27-14-20-5-3-2-4-18(20)10-12-25/h2-9,11,13,15,27H,10,14,16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JTTZMNHSOZKMLM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.17461031 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H21N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=C(N1C3=CC=C(C=C3)C(=O)CNCC4=CC=CC=C4CC#N)C=CN=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=C(N1C3=CC=C(C=C3)C(=O)CNCC4=CC=CC=C4CC#N)C=CN=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.17461031 30 0 0 0 0 0 0 0 1 -1