72120631 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 25 25 26 26 27 9 15 34 5 12 18 15 16 24 19 20 8 9 28 29 10 11 30 31 13 32 14 33 13 14 35 36 19 17 20 21 22 23 37 38 39 25 40 26 41 24 42 43 27 44 27 45 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 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 2 8.0622 13.2583 6.3301 14.1719 6.3301 9.7942 10.6603 8.9282 11.5263 10.6603 12.3923 12.3923 11.5263 7.1962 5.4641 4.5981 13.3629 7.1962 5.4641 4.5981 3.732 14.341 14.841 3.732 2.866 2.866 9.3957 10.1928 9.3267 8.5297 11.5263 10.1233 8.0622 12.9292 11.5263 12.9021 7.7331 4.9272 5.135 3.732 14.5932 15.4576 3.732 2.3291 -2.3512 -0.8512 1.1488 -0.8512 0.742 1.1488 -0.8512 -0.3512 -0.3512 -0.8512 0.6488 0.6488 -0.3512 1.1488 -0.3512 -0.3512 -0.8512 2.1433 0.6488 0.6488 -1.8512 -0.3512 2.3512 1.4852 -2.3512 -0.8512 -1.8512 -1.3262 -1.3262 0.1237 0.1237 -1.4712 0.9588 -1.4712 -0.6612 1.7688 2.5582 0.9588 0.9588 -2.1612 0.2688 2.9176 1.4204 -2.9712 -0.5412 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 6 6 8 8 10 11 12 12 15 16 17 17 18 21 22 23 25 26 5 18 15 16 24 19 20 10 11 13 14 13 14 19 20 21 22 23 25 26 24 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 434 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B81000000000000000000000000000001600000003C608000000000000001F400001D00180000000C08C11E0C3DF092C81000A2033667640092842D31922019D8A03874988860E2C0D9D194A408689802C8C8271080800E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-fluorophenyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrazin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-fluorophenyl)-N-[2-[4-(1-pyrazolyl)phenyl]ethyl]-2-pyrazinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-fluorophenyl)-<I>N</I>-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrazin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-fluorophenyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrazin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-fluorophenyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrazin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-(4-fluorophenyl)pyrazin-2-yl]-[2-(4-pyrazol-1-ylphenyl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H18FN5/c22-18-6-4-17(5-7-18)20-14-23-15-21(26-20)24-12-10-16-2-8-19(9-3-16)27-13-1-11-25-27/h1-9,11,13-15H,10,12H2,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZLISEWVLTCVIBZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.15462376 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H18FN5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN(N=C1)C2=CC=C(C=C2)CCNC3=NC(=CN=C3)C4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN(N=C1)C2=CC=C(C=C2)CCNC3=NC(=CN=C3)C4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.15462376 27 0 0 0 0 0 0 0 1 -1