C102H96Br2Cl2F4N20O8 — CID 90911924
N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide (PubChem CID 90911924) has the molecular formula C102H96Br2Cl2F4N20O8 and a molecular weight of 2036.73 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide.
| Compound Name | N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide |
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| PubChem CID | 90911924 |
| Molecular Formula | C102H96Br2Cl2F4N20O8 |
| Molecular Weight | 2036.73 g/mol |
| Exact Mass | 2032.54 |
| IUPAC Name | N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-bromo-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide |
| SMILES | [H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1 |
| InChI | InChI=1S/C26H25BrFN5O2.C26H25ClFN5O2.C25H23BrFN5O2.C25H23ClFN5O2/c2*1-16-5-9-22(20(13-16)26(35)32-23-10-7-18(27)15-30-23)31-25(34)19-8-6-17(14-21(19)28)24(29)33-11-3-2-4-12-33;2*1-15-4-8-21(19(12-15)25(34)31-22-9-6-17(26)14-29-22)30-24(33)18-7-5-16(13-20(18)27)23(28)32-10-2-3-11-32/h2*5-10,13-15,29H,2-4,11-12H2,1H3,(H,31,34)(H,30,32,35);2*4-9,12-14,28H,2-3,10-11H2,1H3,(H,30,33)(H,29,31,34)/b2*29-24-;2*28-23- |
| InChIKey | KGCUPNFRTJQTEH-YGXPSNRESA-N |
| XLogP | 21.43 |
| TPSA | 392.72 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 138 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2036.73 |
| LogP ≤ 5 | 21.43 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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