C108H141F6N21O23 — CID 157259805
2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one (PubChem CID 157259805) has the molecular formula C108H141F6N21O23 and a molecular weight of 2215.43 g/mol. Its IUPAC name is 2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one.
| Compound Name | 2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one |
|---|---|
| PubChem CID | 157259805 |
| Molecular Formula | C108H141F6N21O23 |
| Molecular Weight | 2215.43 g/mol |
| Exact Mass | 2214.04 |
| IUPAC Name | 2-amino-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;4-[1-[2-(1H-benzimidazol-2-yl)ethyl]azetidin-3-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;tert-butyl 3-[4-[(3-fluoro-2-pyridinyl)methylamino]-4-oxobutanoyl]azetidine-1-carboxylate;tert-butyl N-[2-[(3-fluoro-2-pyridinyl)methylamino]-2-oxoethyl]carbamate;4-cyclobutyl-N-[(3-fluoro-2-pyridinyl)methyl]-4-oxobutanamide;(3-fluoro-2-pyridinyl)methanamine;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;1-(2-nitrophenyl)but-3-en-2-one |
| SMILES | C.C=CC(=O)Cc1ccccc1[N+](=O)[O-].CC(C)(C)OC(=O)N1CC(C(=O)CCC(=O)NCc2ncccc2F)C1.CC(C)(C)OC(=O)N1CC(C(=O)O)C1.CC(C)(C)OC(=O)NCC(=O)NCc1ncccc1F.CC(C)(C)OC(=O)NCC(=O)O.NCC(=O)NCc1ncccc1F.NCc1ncccc1F.O=C(CCC(=O)C1CCC1)NCc1ncccc1F.O=C(CCC(=O)C1CN(CCc2nc3ccccc3[nH]2)C1)NCc1ncccc1F |
| InChI | InChI=1S/C22H24FN5O2.C18H24FN3O4.C14H17FN2O2.C13H18FN3O3.C10H9NO3.C9H15NO4.C8H10FN3O.C7H13NO4.C6H7FN2.CH4/c23-16-4-3-10-24-19(16)12-25-22(30)8-7-20(29)15-13-28(14-15)11-9-21-26-17-5-1-2-6-18(17)27-21;1-18(2,3)26-17(25)22-10-12(11-22)15(23)6-7-16(24)21-9-14-13(19)5-4-8-20-14;15-11-5-2-8-16-12(11)9-17-14(19)7-6-13(18)10-3-1-4-10;1-13(2,3)20-12(19)17-8-11(18)16-7-10-9(14)5-4-6-15-10;1-2-9(12)7-8-5-3-4-6-10(8)11(13)14;1-9(2,3)14-8(13)10-4-6(5-10)7(11)12;9-6-2-1-3-11-7(6)5-12-8(13)4-10;1-7(2,3)12-6(11)8-4-5(9)10;7-5-2-1-3-9-6(5)4-8;/h1-6,10,15H,7-9,11-14H2,(H,25,30)(H,26,27);4-5,8,12H,6-7,9-11H2,1-3H3,(H,21,24);2,5,8,10H,1,3-4,6-7,9H2,(H,17,19);4-6H,7-8H2,1-3H3,(H,16,18)(H,17,19);2-6H,1,7H2;6H,4-5H2,1-3H3,(H,11,12);1-3H,4-5,10H2,(H,12,13);4H2,1-3H3,(H,8,11)(H,9,10);1-3H,4,8H2;1H4 |
| InChIKey | AXIBBRFNQGIBMX-UHFFFAOYSA-N |
| XLogP | 12.18 |
| TPSA | 628.56 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 158 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2215.43 |
| LogP ≤ 5 | 12.18 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|