44236015 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 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 6 1 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 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 23 24 24 25 25 26 27 27 28 18 12 23 9 12 30 16 20 21 22 22 43 44 26 28 14 15 29 12 13 17 13 16 18 31 32 33 34 35 36 37 21 19 38 19 39 22 23 40 24 25 26 27 41 42 28 45 46 1 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 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 44 45 46 5.4641 8.9282 2 9.7942 4.5981 4.5981 2.866 3.732 10.6603 8.0622 6.3301 8.9282 7.1962 11.5263 10.6603 5.4641 8.0622 6.3301 7.1962 3.732 5.4641 3.732 2.866 2.866 2 3.732 2 2.866 10.6603 9.7942 7.1962 11.2163 12.0632 11.8363 11.2803 10.6603 10.0403 8.5991 7.1962 6.001 1.4631 4.269 2.866 2.3291 1.4631 2.866 -1.31 1.69 0.69 0.19 0.19 2.19 2.19 -2.31 0.69 0.19 0.19 0.69 0.69 0.19 1.69 0.69 -0.81 -0.81 -1.31 0.69 1.69 1.69 0.19 -0.81 -1.31 -1.31 -2.31 -2.81 0.07 -0.43 1.31 -0.3469 -0.12 0.7269 1.69 2.31 1.69 -1.12 -1.93 2 -1 -1 2.81 1.88 -2.62 -3.43 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 10 10 11 11 16 17 18 20 24 24 25 27 16 20 21 22 26 28 13 17 13 18 21 19 19 22 25 26 27 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 561 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1000000000000000000000000000000000000003C588000000000000001F000001F00100000000C2CC19E0C3FB092C81000A803B777740082802D37122008D8A1B874D88860FAC095B1942188609602C8C9E71889C09E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-4-fluoro-N-isopropyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-amino-6-[oxo(3-pyridinyl)methyl]-2-pyrazinyl]-4-fluoro-N-propan-2-ylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-4-fluoro-<I>N</I>-propan-2-ylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-4-fluoro-N-propan-2-ylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(5-azanyl-6-pyridin-3-ylcarbonyl-pyrazin-2-yl)-4-fluoranyl-N-propan-2-yl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(5-amino-6-nicotinoyl-pyrazin-2-yl)-4-fluoro-N-isopropyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H18FN5O2/c1-11(2)25-20(28)12-5-6-15(21)14(8-12)16-10-24-19(22)17(26-16)18(27)13-4-3-7-23-9-13/h3-11H,1-2H3,(H2,22,24)(H,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BSOPTFZENRUEJT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.14445300 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18FN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NC(=O)C1=CC(=C(C=C1)F)C2=CN=C(C(=N2)C(=O)C3=CN=CC=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NC(=O)C1=CC(=C(C=C1)F)C2=CN=C(C(=N2)C(=O)C3=CN=CC=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.14445300 28 0 0 0 0 0 0 0 1 -1