70146843 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 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 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 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 29 27 28 12 17 18 10 12 13 11 18 37 16 25 17 44 45 14 17 30 12 15 31 16 32 33 34 35 36 38 39 40 20 19 21 41 42 22 43 23 24 26 46 28 47 27 48 26 49 50 29 29 51 1 1 2 2 2 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 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 10 6 14 17 30 1 1 11 7 15 12 31 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 5.4641 2 4.5981 4.5981 5.4641 6.3301 4.5981 8.9282 5.4641 6.3301 5.4641 5.4641 7.1962 7.1962 6.3301 8.0622 5.4641 4.5981 3.732 8.0622 3.732 8.9282 2.866 4.5981 9.7942 9.7942 4.5981 2.866 3.732 6.8671 5.4641 6.7976 7.5947 7.5062 7.7331 6.8862 4.0611 6.0201 6.8671 6.6401 3.52 3.1215 7.5252 4.9272 6.001 8.9282 2.3291 5.135 10.3312 10.3312 3.732 -4.655 -4.655 1.845 2.845 -1.655 1.845 -0.155 1.345 4.345 2.845 0.345 1.345 1.345 3.345 -0.155 1.845 3.345 -1.155 -1.655 2.845 -2.655 3.345 -3.155 -3.155 1.845 2.845 -4.155 -4.155 -4.655 2.535 -0.275 0.8701 0.8701 2.8081 3.655 3.8819 0.155 -0.6919 -0.465 0.3819 -1.0724 -1.7627 3.155 4.655 4.655 3.965 -2.845 -2.845 1.535 3.155 -5.275 8 8 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 11 16 20 21 21 22 23 24 25 27 28 16 25 6 7 20 22 23 24 26 28 27 26 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 582 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1800000000000000000000000000000000000003C400000000000000001C000001F00100000000C28C19E0C3E8093C81000A8033577540082802031022008D8A1B864980860F2C095B1942008609600C8C8071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-2-amino-1-methyl-2-oxo-ethyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(2-pyridylmethyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[2-(3,5-difluorophenyl)-1-oxoethyl]amino]-N-(2-pyridinylmethyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[(2<I>S</I>)-1-amino-1-oxopropan-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-<I>N</I>-(pyridin-2-ylmethyl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]-2-[2-[3,5-bis(fluoranyl)phenyl]ethanoylamino]-N-(pyridin-2-ylmethyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-2-amino-2-keto-1-methyl-ethyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(2-pyridylmethyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22F2N4O3/c1-12(25-18(27)9-14-7-15(21)10-16(22)8-14)20(29)26(13(2)19(23)28)11-17-5-3-4-6-24-17/h3-8,10,12-13H,9,11H2,1-2H3,(H2,23,28)(H,25,27)/t12-,13-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QZLAZOIZGBIJLX-STQMWFEESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.16599690 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22F2N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)N(CC1=CC=CC=N1)C(C)C(=O)N)NC(=O)CC2=CC(=CC(=C2)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)N(CC1=CC=CC=N1)[C@@H](C)C(=O)N)NC(=O)CC2=CC(=CC(=C2)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.16599690 29 2 2 0 0 0 0 0 1 -1