C121H112Cl5F4N25O10 — CID 91486397
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)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 91486397) has the molecular formula C121H112Cl5F4N25O10 and a molecular weight of 2329.65 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)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-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)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 | 91486397 |
| Molecular Formula | C121H112Cl5F4N25O10 |
| Molecular Weight | 2329.65 g/mol |
| Exact Mass | 2325.74 |
| IUPAC Name | N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)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 | Cc1ccc(NC(=O)c2ccc(C3=NCCN3C)cc2F)c(C(=O)Nc2ccc(Cl)cn2)c1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.[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.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C |
| InChI | InChI=1S/C26H25ClFN5O2.C25H23ClFN5O2.C24H21ClFN5O2.C23H21ClFN5O2.C23H22ClN5O2/c1-16-5-9-22(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;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;1-14-3-7-20(18(11-14)24(33)30-21-8-5-16(25)13-28-21)29-23(32)17-6-4-15(12-19(17)26)22-27-9-10-31(22)2;1-13-4-8-19(17(10-13)23(32)29-20-9-6-15(24)12-27-20)28-22(31)16-7-5-14(11-18(16)25)21(26)30(2)3;1-14-4-10-19(18(12-14)23(31)28-20-11-9-17(24)13-26-20)27-22(30)16-7-5-15(6-8-16)21(25)29(2)3/h5-10,13-15,29H,2-4,11-12H2,1H3,(H,31,34)(H,30,32,35);4-9,12-14,28H,2-3,10-11H2,1H3,(H,30,33)(H,29,31,34);3-8,11-13H,9-10H2,1-2H3,(H,29,32)(H,28,30,33);4-12,26H,1-3H3,(H,28,31)(H,27,29,32);4-13,25H,1-3H3,(H,27,30)(H,26,28,31)/b29-24-;28-23-;;26-21-;25-21- |
| InChIKey | BOCDFOASLRFUML-LVMYJUHNSA-N |
| XLogP | 23.99 |
| TPSA | 479.41 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 165 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2329.65 |
| LogP ≤ 5 | 23.99 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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