55962146 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 16 9 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 18 18 18 19 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 29 11 14 28 12 18 17 30 9 17 33 14 29 30 49 50 15 16 14 17 22 13 31 32 19 20 23 24 19 34 20 35 21 36 37 38 39 30 40 41 25 42 26 43 27 44 29 45 28 46 28 47 48 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 7.1962 11.5263 4.5981 6.3301 2 4.5981 6.3301 2.866 4.5981 5.4641 8.0622 4.5981 8.9282 6.3301 5.4641 3.732 5.4641 3.732 5.4641 3.732 3.732 4.5981 9.7942 8.9282 4.5981 10.6603 9.7942 10.6603 5.4641 2.866 7.6636 8.4607 4.0611 6.001 3.1951 3.1215 3.52 6.001 3.1951 4.3426 3.9441 4.0611 9.7942 8.3913 4.0611 11.1972 9.7942 5.4641 2.3291 3.403 -3.405 -1.905 2.095 -1.905 3.595 -1.905 -4.905 5.095 -0.905 -3.405 -3.905 1.095 -3.405 -3.905 -0.405 -0.405 -2.405 2.595 0.595 0.595 3.595 -3.905 -3.905 -2.405 -4.905 -3.405 -1.905 -2.405 -5.405 4.095 -4.38 -4.38 -2.215 -0.715 -0.715 2.7027 2.0124 0.905 0.905 3.4873 4.1776 -3.595 -4.525 -2.095 -5.215 -3.715 -1.285 -6.025 5.405 5.405 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 10 10 12 12 13 13 15 16 22 23 24 25 26 27 14 29 15 16 14 22 19 20 23 24 19 20 25 26 27 29 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 552 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31004000000000000000000000000000000000003C608000000000000001D000001F04100000000C0CE5DA0EBCC792C81408A8023577540082D820752A3008D8313E6CD80C26FEE4F59B8639A8E6F411E8E9C7B8C1000E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(3-amino-3-oxo-propoxy)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(3-amino-3-oxopropoxy)phenyl]-2-[(4-fluorophenyl)methylthio]-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(3-amino-3-oxopropoxy)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(3-amino-3-oxopropoxy)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(3-azanyl-3-oxidanylidene-propoxy)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(3-amino-3-keto-propoxy)phenyl]-2-[(4-fluorobenzyl)thio]nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20FN3O3S/c23-16-5-3-15(4-6-16)14-30-22-19(2-1-12-25-22)21(28)26-17-7-9-18(10-8-17)29-13-11-20(24)27/h1-10,12H,11,13-14H2,(H2,24,27)(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XAOURFCFAYVKBS-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 2021.05.07 425.12094084 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20FN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(N=C1)SCC2=CC=C(C=C2)F)C(=O)NC3=CC=C(C=C3)OCCC(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(N=C1)SCC2=CC=C(C=C2)F)C(=O)NC3=CC=C(C=C3)OCCC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.12094084 30 0 0 0 0 0 0 0 1 -1