46496093 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 9 8 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 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 13 14 14 14 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 27 28 28 28 21 15 16 8 15 31 7 16 38 22 23 27 10 11 12 13 16 12 29 13 30 32 33 15 17 18 19 34 20 35 21 36 21 37 24 27 25 28 26 39 26 40 41 42 43 44 45 1 2 2 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 7 -1 5 27 22 42 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 6.3301 7.1962 6.3301 5.4641 4.5981 2.866 4.5981 5.4641 5.4641 6.3301 4.5981 6.3301 4.5981 6.3301 6.3301 5.4641 7.1962 5.4641 7.1962 5.4641 6.3301 3.732 2.866 4.5981 3.732 4.5981 3.732 2 6.8671 4.0611 4.9272 6.8671 4.0611 7.7331 4.9272 7.7331 4.9272 4.0611 5.135 3.732 5.135 3.1951 1.69 1.4631 2.31 6.75 2.25 -2.25 2.25 -2.25 -5.25 -3.25 1.25 -0.75 0.75 0.75 -0.25 -0.25 3.75 2.75 -1.75 4.25 4.25 5.25 5.25 5.75 -4.75 -6.25 -5.25 -6.75 -6.25 -3.75 -6.75 1.06 1.06 2.56 -0.56 -0.56 3.94 3.94 5.56 5.56 -1.94 -4.94 -7.37 -6.56 -3.44 -6.2131 -7.06 -7.2869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 9 9 10 11 14 14 17 18 19 20 22 23 24 25 22 23 10 11 12 13 12 13 17 18 19 20 21 21 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000000000000000000000000000000000000003C608000000000000001D000001F00180000000C08C19E0C32C092EA1000A803357354009280202502201A98213064D80820F2C09591842108609C00C8C9871889009E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-fluorobenzoyl)amino]-N-[(E)-(6-methyl-2-pyridyl)methyleneamino]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-fluorophenyl)-oxomethyl]amino]-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-fluorobenzoyl)amino]-<I>N</I>-[(<I>E</I>)-(6-methylpyridin-2-yl)methylideneamino]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-fluorobenzoyl)amino]-N-[(E)-(6-methylpyridin-2-yl)methylideneamino]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-fluorophenyl)carbonylamino]-N-[(E)-(6-methylpyridin-2-yl)methylideneamino]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-fluorobenzoyl)amino]-N-[(E)-(6-methyl-2-pyridyl)methyleneamino]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H17FN4O2/c1-14-3-2-4-19(24-14)13-23-26-21(28)16-7-11-18(12-8-16)25-20(27)15-5-9-17(22)10-6-15/h2-13H,1H3,(H,25,27)(H,26,28)/b23-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XVEXJFQTYYDXRR-YDZHTSKRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.13355396 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H17FN4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CC=C1)C=NNC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CC=C1)/C=N/NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.13355396 28 0 0 0 1 1 0 0 1 -1