C133H109Cl6F8N31O12 — CID 158000264
2-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide;4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide (PubChem CID 158000264) has the molecular formula C133H109Cl6F8N31O12 and a molecular weight of 2698.24 g/mol. Its IUPAC name is 2-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide;4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide.
| Compound Name | 2-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide;4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide |
|---|---|
| PubChem CID | 158000264 |
| Molecular Formula | C133H109Cl6F8N31O12 |
| Molecular Weight | 2698.24 g/mol |
| Exact Mass | 2693.69 |
| IUPAC Name | 2-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide;4-carbamimidoyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide |
| SMILES | CN1CCN=C1c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1.CN1CCN=C1c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCN(C)CC1.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1 |
| InChI | InChI=1S/C25H24ClFN6O2.2C23H19ClFN5O2.C22H18ClF2N5O2.C20H14ClF2N5O2.C20H15ClFN5O2/c1-32-10-12-33(13-11-32)23(28)16-6-8-18(20(27)14-16)24(34)30-21-5-3-2-4-19(21)25(35)31-22-9-7-17(26)15-29-22;1-30-11-10-26-21(30)14-2-4-15(5-3-14)22(31)28-19-8-7-17(25)12-18(19)23(32)29-20-9-6-16(24)13-27-20;1-30-11-10-26-21(30)14-6-8-16(18(25)12-14)22(31)28-19-5-3-2-4-17(19)23(32)29-20-9-7-15(24)13-27-20;1-30(2)20(26)12-3-6-15(17(25)9-12)21(31)28-18-7-5-14(24)10-16(18)22(32)29-19-8-4-13(23)11-27-19;21-11-2-6-17(26-9-11)28-20(30)14-8-12(22)3-5-16(14)27-19(29)13-4-1-10(18(24)25)7-15(13)23;21-13-5-8-17(25-10-13)27-20(29)15-9-14(22)6-7-16(15)26-19(28)12-3-1-11(2-4-12)18(23)24/h2-9,14-15,28H,10-13H2,1H3,(H,30,34)(H,29,31,35);2*2-9,12-13H,10-11H2,1H3,(H,28,31)(H,27,29,32);3-11,26H,1-2H3,(H,28,31)(H,27,29,32);1-9H,(H3,24,25)(H,27,29)(H,26,28,30);1-10H,(H3,23,24)(H,26,28)(H,25,27,29)/b28-23-;;;26-20-;; |
| InChIKey | FDQNNPRNAYRTPA-DZFMQGGCSA-N |
| XLogP | 23.96 |
| TPSA | 614.90 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 190 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2698.24 |
| LogP ≤ 5 | 23.96 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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