69622814 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 9 8 8 8 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 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 32 33 34 30 31 11 14 16 11 13 14 10 16 36 15 18 44 33 34 11 12 35 37 38 39 20 21 15 40 41 17 19 42 43 22 45 46 25 26 23 47 24 48 28 29 27 49 27 50 31 51 30 52 53 33 54 34 55 32 32 56 57 58 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 2 1 1 1 1 2 1 1 2 1 1 1 10 7 12 11 35 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 5.4641 2 4.5981 7.1962 5.4641 6.3301 4.5981 8.9282 12.3923 5.4641 5.4641 6.3301 6.3301 7.1962 8.0622 4.5981 3.732 9.7942 3.732 5.4641 7.1962 10.6603 5.4641 7.1962 2.866 4.5981 6.3301 10.6603 11.5263 4.5981 2.866 3.732 11.5263 12.3923 5.4641 4.0611 6.0201 6.8671 6.6401 8.4607 7.6636 3.52 3.1215 8.9282 10.1928 9.3957 4.9272 7.7331 4.9272 7.7331 2.3291 5.135 6.3301 10.1233 11.5263 3.732 11.5263 12.9292 -4.75 -4.75 1.75 0.25 -1.75 1.75 -0.25 1.25 0.25 0.25 1.25 -0.25 2.75 1.25 1.75 -1.25 -1.75 1.75 -2.75 3.25 3.25 1.25 4.25 4.25 -3.25 -3.25 4.75 0.25 1.75 -4.25 -4.25 -4.75 -0.25 1.25 -0.37 0.06 -0.7869 -0.56 0.2869 2.225 2.225 -1.1674 -1.8577 0.63 2.225 2.225 2.94 2.94 4.56 4.56 -2.94 -2.94 5.37 -0.06 2.37 -5.37 -0.87 1.56 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 13 13 19 19 20 21 22 22 23 24 25 26 28 29 30 31 33 34 7 20 21 25 26 23 24 28 29 27 27 31 30 33 34 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 673 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1800000000000000000000000000000000000003C608000000000000001D000001F00100000000C28C19A0C3EC093C81000A8023577540082802031022008D8A1B86498086072C095B1942008609620C8C8071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-phenyl-N-[2-(4-pyridylmethylamino)acetyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-(3,5-difluorophenyl)-1-oxoethyl]amino]-N-[1-oxo-2-(pyridin-4-ylmethylamino)ethyl]-N-phenylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-<I>N</I>-phenyl-<I>N</I>-[2-(pyridin-4-ylmethylamino)acetyl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-phenyl-N-[2-(pyridin-4-ylmethylamino)acetyl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[2-[3,5-bis(fluoranyl)phenyl]ethanoylamino]-N-phenyl-N-[2-(pyridin-4-ylmethylamino)ethanoyl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-phenyl-N-[2-(4-pyridylmethylamino)acetyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H24F2N4O3/c1-17(30-23(32)13-19-11-20(26)14-21(27)12-19)25(34)31(22-5-3-2-4-6-22)24(33)16-29-15-18-7-9-28-10-8-18/h2-12,14,17,29H,13,15-16H2,1H3,(H,30,32)/t17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ASDOMBWXSHASSB-KRWDZBQOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.18164696 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H24F2N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)N(C1=CC=CC=C1)C(=O)CNCC2=CC=NC=C2)NC(=O)CC3=CC(=CC(=C3)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)N(C1=CC=CC=C1)C(=O)CNCC2=CC=NC=C2)NC(=O)CC3=CC(=CC(=C3)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.18164696 34 1 1 0 0 0 0 0 1 -1