65514078 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 35 8 8 7 7 7 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 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 12 12 12 13 13 14 14 15 15 16 16 18 19 20 20 20 21 21 21 17 16 21 11 8 11 23 9 12 26 9 19 10 11 13 14 15 10 22 20 24 25 19 29 17 27 18 28 17 18 30 31 32 33 34 35 36 37 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 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 2 3.732 5.4641 3.732 2.866 4.5981 4.5981 3.732 3.732 3.732 4.5981 2.866 5.4641 2.866 4.5981 3.732 2.866 4.5981 5.4641 2 4.5981 3.1951 3.1951 3.4766 3.0781 2.3291 2.3291 5.135 6.001 5.135 6.001 2.31 1.4631 1.69 4.2881 5.135 4.9081 -3.25 -4.25 -0.25 -0.25 3.25 3.25 1.25 -1.25 2.75 1.75 0.25 4.25 1.75 -1.75 -1.75 -3.25 -2.75 -2.75 2.75 4.75 -4.75 1.44 0.06 4.1423 4.8326 2.94 -1.44 -1.44 1.44 -3.06 3.06 5.2869 5.06 4.2131 -5.2869 -5.06 -4.2131 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 13 14 15 16 16 9 19 10 13 14 15 10 19 17 18 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 343 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07330000010000000000000000000000000000000003C400000000000000001C000001E0050000001AC0CC19A063FF692C81400A8023777740082882935222409D8A13E6CF88C2672C4BD9B8431286CD413C8EBB7B440000A00400000010004000080000002000800000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-bromo-4-methoxy-phenyl)-2-(ethylamino)pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-bromo-4-methoxyphenyl)-2-(ethylamino)-4-pyridinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3-bromo-4-methoxyphenyl)-2-(ethylamino)pyridine-4-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-bromo-4-methoxyphenyl)-2-(ethylamino)pyridine-4-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-bromanyl-4-methoxy-phenyl)-2-(ethylamino)pyridine-4-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-bromo-4-methoxy-phenyl)-2-(ethylamino)isonicotinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H16BrN3O2/c1-3-17-14-8-10(6-7-18-14)15(20)19-11-4-5-13(21-2)12(16)9-11/h4-9H,3H2,1-2H3,(H,17,18)(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AGCANMNXVJXGMD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.04259 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H16BrN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1=NC=CC(=C1)C(=O)NC2=CC(=C(C=C2)OC)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1=NC=CC(=C1)C(=O)NC2=CC(=C(C=C2)OC)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.04259 21 0 0 0 0 0 0 0 1 -1