C85H87Cl4F2N15O13 — CID 165025767
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-(pyrido[2,3-b]pyrazin-7-ylamino)-1-bicyclo[1.1.1]pentanyl]acetamide;ethyl 5-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]pyridine-3-carboxylate;methyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]pyridine-4-carboxylate (PubChem CID 165025767) has the molecular formula C85H87Cl4F2N15O13 and a molecular weight of 1706.53 g/mol. Its IUPAC name is 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-(pyrido[2,3-b]pyrazin-7-ylamino)-1-bicyclo[1.1.1]pentanyl]acetamide;ethyl 5-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]pyridine-3-carboxylate;methyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]pyridine-4-carboxylate.
| Compound Name | 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-(pyrido[2,3-b]pyrazin-7-ylamino)-1-bicyclo[1.1.1]pentanyl]acetamide;ethyl 5-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]pyridine-3-carboxylate;methyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]pyridine-4-carboxylate |
|---|---|
| PubChem CID | 165025767 |
| Molecular Formula | C85H87Cl4F2N15O13 |
| Molecular Weight | 1706.53 g/mol |
| Exact Mass | 1703.53 |
| IUPAC Name | 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-(pyrido[2,3-b]pyrazin-7-ylamino)-1-bicyclo[1.1.1]pentanyl]acetamide;ethyl 5-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]pyridine-3-carboxylate;methyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]pyridine-4-carboxylate |
| SMILES | CCOC(=O)c1cncc(NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)c1.COC(=O)c1ccnc(NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)c1.Cc1cc(OCC(=O)NC23CC(Nc4cc(N5CCOCC5)ccn4)(C2)C3)ccc1Cl.Cc1cc(OCC(=O)NC23CC(Nc4cnc5nccnc5c4)(C2)C3)ccc1Cl |
| InChI | InChI=1S/C23H27ClN4O3.C21H21ClFN3O4.C21H20ClN5O2.C20H19ClFN3O4/c1-16-10-18(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;1-2-29-19(28)13-5-14(8-24-7-13)25-20-10-21(11-20,12-20)26-18(27)9-30-15-3-4-16(22)17(23)6-15;1-13-6-15(2-3-16(13)22)29-9-18(28)27-21-10-20(11-21,12-21)26-14-7-17-19(25-8-14)24-5-4-23-17;1-28-18(27)12-4-5-23-16(6-12)24-19-9-20(10-19,11-19)25-17(26)8-29-13-2-3-14(21)15(22)7-13/h2-5,10-11H,6-9,12-15H2,1H3,(H,25,26)(H,27,29);3-8,25H,2,9-12H2,1H3,(H,26,27);2-8,26H,9-12H2,1H3,(H,27,28);2-7H,8-11H2,1H3,(H,23,24)(H,25,26) |
| InChIKey | LVXKZMBJJABBEQ-UHFFFAOYSA-N |
| XLogP | 12.71 |
| TPSA | 343.85 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 119 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1706.53 |
| LogP ≤ 5 | 12.71 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 24 |