44233102 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 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 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 16 17 17 17 19 19 21 22 23 23 24 25 25 26 28 29 29 29 27 27 27 18 28 12 14 15 28 36 20 21 24 25 20 39 40 12 13 16 21 15 30 18 20 19 22 31 18 23 24 22 32 33 34 26 35 37 26 27 38 29 41 42 43 1 1 1 2 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 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 38 39 40 41 42 43 4 3 2 2.134 9.0622 4.732 7.3301 4.732 2.134 3 6.4641 5.5981 6.4641 3.866 7.3301 7.3301 3 3 8.1962 3.866 5.5981 8.1962 3.866 2.134 3 3.866 3 8.1962 8.1962 5.9272 7.3301 8.7331 6.135 8.7331 4.403 6.7932 1.597 4.403 3 2.4631 7.5762 8.1962 8.8162 -2.81 -3.81 -2.81 1.69 -1.31 1.19 -1.31 3.19 -1.31 3.19 1.19 1.69 0.19 1.69 -0.31 1.69 0.19 1.19 0.19 2.69 2.69 1.19 -0.31 -0.31 -1.81 -1.31 -2.81 -1.81 -2.81 -0.12 2.31 -0.12 3 1.5 0 -1.62 0 -1.62 3.81 2.88 -2.81 -3.43 -2.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 9 9 11 11 12 13 14 15 16 17 17 19 23 25 12 14 20 21 24 25 13 16 21 15 20 19 22 23 24 22 26 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 603 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07BB1800000000000000000000000000000000000003C588000000000000001F000001F00100000000C0CC19E143FF092C81000A803B777740082802D37122008D821B874D88860FAC095B1942188609402C8C9E71889801E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[5-amino-6-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazin-2-yl]phenyl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[5-amino-6-[oxo-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrazinyl]phenyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[3-[5-amino-6-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazin-2-yl]phenyl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[5-amino-6-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazin-2-yl]phenyl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[5-azanyl-6-[6-(trifluoromethyl)pyridin-3-yl]carbonyl-pyrazin-2-yl]phenyl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[5-amino-6-[6-(trifluoromethyl)nicotinoyl]pyrazin-2-yl]phenyl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H14F3N5O2/c1-10(28)26-13-4-2-3-11(7-13)14-9-25-18(23)16(27-14)17(29)12-5-6-15(24-8-12)19(20,21)22/h2-9H,1H3,(H2,23,25)(H,26,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HTUZMMRYSSKSNM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.10995919 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H14F3N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=CC=CC(=C1)C2=CN=C(C(=N2)C(=O)C3=CN=C(C=C3)C(F)(F)F)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=CC=CC(=C1)C2=CN=C(C(=N2)C(=O)C3=CN=C(C=C3)C(F)(F)F)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.10995919 29 0 0 0 0 0 0 0 1 -1