C93H75Cl7F2N14O8 — CID 157177168
2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide;2-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide;5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-fluorobenzamide (PubChem CID 157177168) has the molecular formula C93H75Cl7F2N14O8 and a molecular weight of 1802.88 g/mol. Its IUPAC name is 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide;2-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide;5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-fluorobenzamide.
| Compound Name | 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide;2-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide;5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-fluorobenzamide |
|---|---|
| PubChem CID | 157177168 |
| Molecular Formula | C93H75Cl7F2N14O8 |
| Molecular Weight | 1802.88 g/mol |
| Exact Mass | 1798.37 |
| IUPAC Name | 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide;2-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide;5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-fluorobenzamide |
| SMILES | C/N=C(\C)c1ccc(C(=O)Cc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(Cl)c1.C/N=C(\C)c1ccc(C(=O)Cc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(/c1ccc(C(=O)Cc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CC1.[H]/N=C(/c1ccc(C(=O)Cc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1 |
| InChI | InChI=1S/C24H20ClFN4O2.C23H18Cl3N3O2.C23H18Cl2N4O2.C23H19ClFN3O2/c25-18-7-9-22(28-14-18)29-24(32)20-13-19(26)8-6-17(20)12-21(31)15-2-4-16(5-3-15)23(27)30-10-1-11-30;1-13(27-2)14-4-7-18(20(26)9-14)21(30)10-15-3-5-16(24)11-19(15)23(31)29-22-8-6-17(25)12-28-22;24-17-6-5-16(19(12-17)23(31)28-21-8-7-18(25)13-27-21)11-20(30)14-1-3-15(4-2-14)22(26)29-9-10-29;1-14(26-2)15-3-5-16(6-4-15)21(29)11-17-7-9-19(25)12-20(17)23(30)28-22-10-8-18(24)13-27-22/h2-9,13-14,27H,1,10-12H2,(H,28,29,32);3-9,11-12H,10H2,1-2H3,(H,28,29,31);1-8,12-13,26H,9-11H2,(H,27,28,31);3-10,12-13H,11H2,1-2H3,(H,27,28,30)/b27-23-;27-13+;26-22-;26-14+ |
| InChIKey | AODLZISRLWZUQI-LVASPRAGSA-N |
| XLogP | 20.44 |
| TPSA | 314.91 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 124 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1802.88 |
| LogP ≤ 5 | 20.44 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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