71305061 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 9 9 9 9 8 8 7 7 7 7 7 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 2 3 4 5 6 6 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 17 20 20 21 22 23 23 24 25 26 27 27 28 28 29 29 30 14 18 18 18 21 15 19 25 13 19 19 40 41 22 25 42 26 29 31 14 16 17 15 32 18 33 20 21 34 35 36 22 37 23 24 24 38 39 26 27 28 43 30 44 30 45 31 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 13 8 14 16 17 1 1 14 1 15 13 32 2 1 15 6 14 18 33 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 2.866 2 3.366 2.366 6.5981 4.5981 6.0981 5.4641 6.3301 4.5981 3.5981 2.5981 4.5981 3.732 3.732 5.0981 4.0981 2.866 5.4641 4.5981 6.0981 5.0981 6.5981 6.0981 5.0981 4.5981 5.0981 4.5981 3.0981 3.5981 3.0981 3.732 3.732 4.635 3.7881 3.5611 3.9781 7.2181 6.4081 6.3301 6.8671 3.9781 5.7181 4.9081 2.4781 -2.8971 -5.3971 -5.7631 -4.0311 -2.8971 -4.8971 1.433 -3.3971 -4.8971 0.567 2.299 5.7631 -2.8971 -3.3971 -4.3971 -2.0311 -2.0311 -4.8971 -4.3971 -1.1651 -2.0311 -0.299 -1.1651 -0.299 1.433 2.299 3.1651 4.0311 3.1651 4.0311 4.8971 -2.7771 -5.0171 -1.7211 -1.4942 -2.3411 -1.1651 -1.1651 0.2379 -5.5171 -4.5871 0.567 3.1651 4.568 3.1651 8 8 6 6 6 8 8 8 8 8 8 8 8 8 8 11 11 13 14 15 16 16 20 21 22 23 26 27 28 29 26 29 17 1 18 20 21 22 23 24 24 27 28 30 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 769 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07BB1C00000000000000000000000000000000000003C408000000000000001C000001F00100000000C9CE19E1E3FC092C81400B80735777400A2802137022008D821B864D908E0F2C095B19C2108669400C8C98F98C8E00E80000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-phenyl]-5-cyano-pyridine-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyano-2-pyridinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[3-[(4<I>R</I>,5<I>R</I>,6<I>S</I>)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[(4R,5R,6S)-2-azanyl-5-fluoranyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-phenyl]-5-cyano-picolinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UMHIFKHNODSZCU-RLFYNMQTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.10676552 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H14F5N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C(C(OC(=N1)N)C(F)(F)F)F)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@]1([C@H]([C@H](OC(=N1)N)C(F)(F)F)F)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.10676552 31 3 3 0 0 0 0 0 1 -1