C117H125Cl5F3N19O14 — CID 162278580
N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[4-(methylideneamino)-3-(4-methylpiperazine-1-carboximidoyl)anilino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-morpholin-4-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate (PubChem CID 162278580) has the molecular formula C117H125Cl5F3N19O14 and a molecular weight of 2255.66 g/mol. Its IUPAC name is N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[4-(methylideneamino)-3-(4-methylpiperazine-1-carboximidoyl)anilino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-morpholin-4-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate.
| Compound Name | N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[4-(methylideneamino)-3-(4-methylpiperazine-1-carboximidoyl)anilino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-morpholin-4-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate |
|---|---|
| PubChem CID | 162278580 |
| Molecular Formula | C117H125Cl5F3N19O14 |
| Molecular Weight | 2255.66 g/mol |
| Exact Mass | 2251.80 |
| IUPAC Name | N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[4-(methylideneamino)-3-(4-methylpiperazine-1-carboximidoyl)anilino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-morpholin-4-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate |
| SMILES | CC(=O)c1cccc(NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)n1.COC(=O)c1ccc2cccc(NC34CC(NC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)c2c1.Cc1cc(OCC(=O)NC23CC(Nc4cc(N5CCCC5)ccn4)(C2)C3)ccc1Cl.Cc1cc(OCC(=O)NC23CC(Nc4cc(N5CCOCC5)ccn4)(C2)C3)ccc1Cl.[H]/N=C(/c1cc(NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)ccc1N=C)N1CCN(C)CC1 |
| InChI | InChI=1S/C26H30ClFN6O2.C25H22ClFN2O4.C23H27ClN4O3.C23H27ClN4O2.C20H19ClFN3O3/c1-30-22-6-3-17(11-19(22)24(29)34-9-7-33(2)8-10-34)31-25-14-26(15-25,16-25)32-23(35)13-36-18-4-5-20(27)21(28)12-18;1-32-23(31)16-6-5-15-3-2-4-21(18(15)9-16)28-24-12-25(13-24,14-24)29-22(30)11-33-17-7-8-19(26)20(27)10-17;1-16-10-18(2-3-19(16)24)31-12-21(29)27-23-13-22(14-23,15-23)26-20-11-17(4-5-25-20)28-6-8-30-9-7-28;1-16-10-18(4-5-19(16)24)30-12-21(29)27-23-13-22(14-23,15-23)26-20-11-17(6-7-25-20)28-8-2-3-9-28;1-12(26)16-3-2-4-17(23-16)24-19-9-20(10-19,11-19)25-18(27)8-28-13-5-6-14(21)15(22)7-13/h3-6,11-12,29,31H,1,7-10,13-16H2,2H3,(H,32,35);2-10,28H,11-14H2,1H3,(H,29,30);2-5,10-11H,6-9,12-15H2,1H3,(H,25,26)(H,27,29);4-7,10-11H,2-3,8-9,12-15H2,1H3,(H,25,26)(H,27,29);2-7H,8-11H2,1H3,(H,23,24)(H,25,27)/b29-24-;;;; |
| InChIKey | TXSZYQWQVUCNHM-ZFCKKGRESA-N |
| XLogP | 18.81 |
| TPSA | 392.24 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 158 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2255.66 |
| LogP ≤ 5 | 18.81 |
| H-Bond Donors ≤ 5 | 11 |
| 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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