71474733 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 9 7 7 7 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 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 17 17 19 19 20 21 21 21 18 9 17 15 16 6 7 8 22 9 23 24 10 11 15 16 25 12 13 26 14 27 19 28 18 29 18 30 20 21 20 31 32 33 34 35 1 1 2 3 3 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 5 6 7 8 22 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 4.5981 2.866 7.1962 5.4641 4.5981 3.732 4.5981 5.4641 3.732 3.732 5.4641 4.5981 3.732 5.4641 6.3301 5.4641 2.866 4.5981 4.5981 3.732 2 4.5981 3.1215 3.52 5.4641 3.1951 6.001 5.135 3.1951 6.001 5.135 3.732 2.31 1.4631 1.69 -3.75 2.25 -0.25 2.75 0.25 0.75 -0.75 0.75 1.75 -1.25 -1.25 2.25 -2.25 -2.25 0.25 1.75 3.25 -2.75 3.25 3.75 3.75 0.87 0.8577 0.1674 0.13 -0.94 -0.94 1.94 -2.56 -2.56 3.56 4.37 4.2869 4.06 3.2131 8 8 3 8 8 8 8 8 8 8 8 8 8 2 2 5 7 7 9 10 11 12 13 14 17 19 9 17 6 10 11 12 13 14 19 18 18 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 408 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B01000000000000000000000000000000000000003C400000000000000001C000001D00000000000D08811E08328092081000B0072462440082802021022008982030649808A0E2C09191842008608000C8C80F1080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(4-fluorophenyl)-2-(6-methyl-2-pyridyl)ethyl]propanedinitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(4-fluorophenyl)-2-(6-methyl-2-pyridinyl)ethyl]propanedinitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)ethyl]propanedinitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)ethyl]propanedinitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)ethyl]propanedinitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(4-fluorophenyl)-2-(6-methyl-2-pyridyl)ethyl]malononitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14FN3/c1-12-3-2-4-16(21-12)9-17(14(10-19)11-20)13-5-7-15(18)8-6-13/h2-8,14,17H,9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XXIUHPSGUGVCDT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.11717562 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14FN3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=CC=C1)CC(C2=CC=C(C=C2)F)C(C#N)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=CC=C1)CC(C2=CC=C(C=C2)F)C(C#N)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.11717562 21 1 0 1 0 0 0 0 1 -1