70175580 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 47 48 49 50 51 52 53 54 55 56 57 58 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 6 6 6 6 1 1 1 1 1 1 1 1 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 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 15 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 27 27 28 29 29 30 30 31 31 32 25 14 17 11 12 39 14 15 42 13 44 45 17 21 48 26 28 10 12 13 33 11 34 35 14 36 37 38 40 41 16 17 43 18 46 47 19 20 22 49 23 50 24 26 25 51 25 52 27 53 54 28 29 30 31 55 32 56 32 57 58 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 9 10 12 13 33 1 1 11 4 10 14 36 1 1 15 5 17 16 43 2 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 47 48 49 50 51 52 53 54 55 56 57 58 11.5942 8.1301 7.2641 10.7757 8.9962 12.3461 6.3981 4.666 10.9449 9.9667 9.8622 11.4449 11.3516 8.9962 8.1301 8.1301 7.2641 8.9962 8.9962 9.8622 5.5321 9.8622 10.7282 4.666 10.7282 5.5321 3.8 3.8 2.9061 2.9061 2 2 10.5547 9.3467 9.9019 9.8946 11.9465 11.8597 10.9046 10.75 11.3948 9.5331 8.1301 12.5983 12.7105 7.9181 7.5196 6.3981 8.4592 9.8622 9.8622 11.2651 4.666 6.069 2.9132 2.9132 1.4643 1.4643 3.8934 -1.1066 -0.6065 -0.6998 0.3935 -3.327 0.8935 -1.1066 -2.309 -2.1011 -1.1066 -1.443 -3.2225 -0.6065 0.8935 1.8934 0.3935 2.3934 3.3934 1.8934 0.3935 3.8934 2.3934 0.8935 3.3934 -0.6065 0.3935 -0.6065 0.9281 -1.1412 0.4143 -0.6274 -2.7908 -2.1011 -2.7177 -0.4874 -1.8074 -0.9822 -0.0934 -3.3725 -3.841 0.7035 0.2735 -3.8934 -2.8255 2.4761 1.7858 1.5134 3.7034 1.2734 4.5134 2.0834 1.5134 -0.9165 1.5481 -1.7612 0.7263 -0.9394 8 8 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 11 15 18 18 19 20 21 21 22 23 24 27 27 28 29 30 31 26 28 13 14 5 19 20 22 23 24 26 25 25 27 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 642 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000000000000000000000000000001600000003C6080000000000000B1F400001F00100000000D28C19E0C3CC0F2C81000A8033577540082802031122008D8A1B874980860F2C0D1B1942008609600C8C8071889808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(aminomethyl)-N-[(1R)-1-[(4-fluorophenyl)methyl]-2-oxo-2-(3-quinolylamino)ethyl]pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(aminomethyl)-N-[(2R)-3-(4-fluorophenyl)-1-oxo-1-(3-quinolinylamino)propan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,4<I>R</I>)-4-(aminomethyl)-<I>N</I>-[(2<I>R</I>)-3-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(aminomethyl)-N-[(2R)-3-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(aminomethyl)-N-[(2R)-3-(4-fluorophenyl)-1-oxidanylidene-1-(quinolin-3-ylamino)propan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(aminomethyl)-N-[(1R)-1-(4-fluorobenzyl)-2-keto-2-(3-quinolylamino)ethyl]pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H26FN5O2/c25-18-7-5-15(6-8-18)9-22(30-23(31)21-10-16(12-26)13-27-21)24(32)29-19-11-17-3-1-2-4-20(17)28-14-19/h1-8,11,14,16,21-22,27H,9-10,12-13,26H2,(H,29,32)(H,30,31)/t16-,21+,22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JHNZHASHIYWGKS-URZJWIJPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 435.20705325 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H26FN5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 435.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(CNC1C(=O)NC(CC2=CC=C(C=C2)F)C(=O)NC3=CC4=CC=CC=C4N=C3)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H](CN[C@@H]1C(=O)N[C@H](CC2=CC=C(C=C2)F)C(=O)NC3=CC4=CC=CC=C4N=C3)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 435.20705325 32 3 3 0 0 0 0 0 1 -1