71087459 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 9 7 7 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 19 8 13 18 5 6 7 20 6 21 22 23 24 8 9 10 11 25 12 26 27 13 28 14 15 18 16 29 17 30 19 31 19 32 1 1 2 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 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 8.0622 3.732 2.866 2.866 3.366 2.366 2.866 3.732 2 4.5981 2 5.4641 2.866 5.4641 6.3301 6.3301 7.1962 2.866 7.1962 3.4649 3.9486 3.4737 2.2584 1.7834 1.4631 4.9966 4.1996 1.4631 4.9272 6.3301 6.3301 7.7331 -0.933 -0.433 -2.933 2.067 2.933 2.933 1.067 0.567 0.567 1.067 -0.433 0.567 -0.933 -0.433 1.067 -0.933 0.567 -1.933 -0.433 1.9065 2.721 3.5436 3.5436 2.721 0.877 1.5419 1.5419 -0.743 -0.743 1.687 -1.553 0.877 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 9 11 12 12 14 15 16 17 8 13 8 9 11 13 14 15 16 17 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 349 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B01000000000000000000000018000000000000003C400000000000000001C000001D00000000000D08811E08308092081000B00724624400A2802021022008982030649808A0E2C09191842008608000C8C80F1080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyclopropyl-6-(4-fluorobenzyl)picolinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13FN2/c17-13-5-1-11(2-6-13)9-16-15(12-3-4-12)8-7-14(10-18)19-16/h1-2,5-8,12H,3-4,9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZWRAPHBSSOBUDP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.10627659 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H13FN2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1C2=C(N=C(C=C2)C#N)CC3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1C2=C(N=C(C=C2)C#N)CC3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 36.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.10627659 19 0 0 0 0 0 0 0 1 -1