69911166 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 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 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 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 9 6 30 31 9 12 32 18 19 25 26 7 9 27 8 28 29 10 11 13 33 14 34 15 18 17 35 17 36 16 37 19 20 38 39 40 21 41 22 42 23 24 25 43 26 44 45 46 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 6 2 7 9 27 1 1 20 16 41 21 22 42 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 8.0622 6.3301 6.3301 7.1962 2 7.1962 8.0622 8.0622 7.1962 8.9282 7.1962 6.3301 8.9282 7.1962 5.4641 5.4641 8.0622 7.1962 6.3301 4.5981 4.5981 3.732 2.866 3.732 2 2.866 6.6592 8.2742 8.6728 5.7932 6.3301 5.7932 9.4651 6.6592 9.4651 6.6592 4.9272 8.0622 7.7331 6.3301 4.0611 5.135 2.866 4.269 1.4631 2.866 0.5 2.5 0.5 -2 -5 2 2.5 3.5 1 4 4 -0.5 5 5 -1 -2 5.5 -1 -2.5 -2.5 -3.5 -4 -3.5 -5 -4 -5.5 1.69 1.9174 2.6077 2.19 3.12 0.81 3.69 3.69 5.31 5.31 -0.69 6.12 -0.69 -3.12 -2.19 -3.81 -2.88 -5.31 -3.69 -6.12 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 4 4 5 5 6 8 8 10 11 12 12 13 14 15 16 20 22 22 23 24 18 19 25 26 2 10 11 13 14 15 18 17 17 16 19 21 23 24 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 455 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07BA0000000000000000000000000000000000000003C588000000000000001F000001E00100000000C28C19A043CC092C81000A8023577540082802031122008D8A1B874980860F2C09191942008609400C8C8071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-phenyl-N-[5-[2-(4-pyridyl)vinyl]-3-pyridyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-phenyl-N-[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-amino-3-phenyl-<I>N</I>-[5-(2-pyridin-4-ylethenyl)pyridin-3-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-phenyl-N-[5-(2-pyridin-4-ylethenyl)pyridin-3-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azanyl-3-phenyl-N-[5-(2-pyridin-4-ylethenyl)pyridin-3-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-phenyl-N-[5-[2-(4-pyridyl)vinyl]-3-pyridyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20N4O/c22-20(13-17-4-2-1-3-5-17)21(26)25-19-12-18(14-24-15-19)7-6-16-8-10-23-11-9-16/h1-12,14-15,20H,13,22H2,(H,25,26)/t20-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LCQILRAPFBHLAD-FQEVSTJZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.16371127 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC(C(=O)NC2=CN=CC(=C2)C=CC3=CC=NC=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CN=CC(=C2)C=CC3=CC=NC=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.16371127 26 1 1 0 1 0 1 0 1 -1