C96H86ClF9N10O11 — CID 158085450
3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-2-methyl-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;5-fluoro-2-methyl-1H-indole;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;methyl 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate;methyl 2-(5-fluoro-2-methyl-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride (PubChem CID 158085450) has the molecular formula C96H86ClF9N10O11 and a molecular weight of 1762.24 g/mol. Its IUPAC name is 3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-2-methyl-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;5-fluoro-2-methyl-1H-indole;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;methyl 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate;methyl 2-(5-fluoro-2-methyl-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride.
| Compound Name | 3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-2-methyl-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;5-fluoro-2-methyl-1H-indole;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;methyl 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate;methyl 2-(5-fluoro-2-methyl-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride |
|---|---|
| PubChem CID | 158085450 |
| Molecular Formula | C96H86ClF9N10O11 |
| Molecular Weight | 1762.24 g/mol |
| Exact Mass | 1760.60 |
| IUPAC Name | 3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-2-methyl-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;5-fluoro-2-methyl-1H-indole;2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid;methyl 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate;methyl 2-(5-fluoro-2-methyl-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride |
| SMILES | COC(=O)C(=O)c1c(C)[nH]c2ccc(F)cc12.COC(=O)Cc1c(C)[nH]c2ccc(F)cc12.Cc1[nH]c2ccc(F)cc2c1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(N)=O)c1.Cc1[nH]c2ccc(F)cc2c1CC(=O)O.Cc1cc2cc(F)ccc2[nH]1.Cl.NC(=O)c1cccc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)c1.O |
| InChI | InChI=1S/C32H26F3N3O2.C20H17F2N3O.C12H10FNO3.C12H12FNO2.C11H10FNO2.C9H8FN.ClH.H2O/c1-18-28(29-16-23(33)7-8-30(29)38-18)17-26(39)14-22(10-19-11-24(34)15-25(35)12-19)31-27(6-3-9-37-31)20-4-2-5-21(13-20)32(36)40;21-15-7-12(8-16(22)11-15)9-18(23)19-17(5-2-6-25-19)13-3-1-4-14(10-13)20(24)26;1-6-10(11(15)12(16)17-2)8-5-7(13)3-4-9(8)14-6;1-7-9(6-12(15)16-2)10-5-8(13)3-4-11(10)14-7;1-6-8(5-11(14)15)9-4-7(12)2-3-10(9)13-6;1-6-4-7-5-8(10)2-3-9(7)11-6;;/h2-9,11-13,15-16,22,38H,10,14,17H2,1H3,(H2,36,40);1-8,10-11,18H,9,23H2,(H2,24,26);3-5,14H,1-2H3;3-5,14H,6H2,1-2H3;2-4,13H,5H2,1H3,(H,14,15);2-5,11H,1H3;1H;1H2/t22-;18-;;;;;;/m10....../s1 |
| InChIKey | ZJOLURCLSVNNFC-UWVOXUBBSA-N |
| XLogP | 18.71 |
| TPSA | 372.47 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 127 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1762.24 |
| LogP ≤ 5 | 18.71 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 12 |
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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