C116H124Cl5F5N18O14 — CID 159152849
5-chloro-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyridine-2-carboxamide;N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;1-(4-fluoro-3-methylphenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one (PubChem CID 159152849) has the molecular formula C116H124Cl5F5N18O14 and a molecular weight of 2266.63 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyridine-2-carboxamide;N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;1-(4-fluoro-3-methylphenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one.
| Compound Name | 5-chloro-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyridine-2-carboxamide;N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;1-(4-fluoro-3-methylphenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one |
|---|---|
| PubChem CID | 159152849 |
| Molecular Formula | C116H124Cl5F5N18O14 |
| Molecular Weight | 2266.63 g/mol |
| Exact Mass | 2262.79 |
| IUPAC Name | 5-chloro-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyridine-2-carboxamide;N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;1-(4-fluoro-3-methylphenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one |
| SMILES | C[C@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(NC(=O)c1cnccn1)CC2.C[C@H]1CC2(NC(=O)c3ccc(Cl)cn3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.Cc1cc(OCC(=O)CC23CC(Nc4cnc(-c5cccnc5)cn4)(C2)C3)ccc1F.Cc1ccc(C(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)[C@@H](C)C3)nc1.Cc1cnc(C(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)C[C@@H]3C)cn1 |
| InChI | InChI=1S/C24H27ClFN3O3.C24H23FN4O2.C23H24Cl2FN3O3.C23H26ClFN4O3.C22H24ClFN4O3/c1-15-3-6-20(27-13-15)22(31)29-23-7-9-24(10-8-23,16(2)12-23)28-21(30)14-32-17-4-5-18(25)19(26)11-17;1-16-7-19(4-5-20(16)25)31-12-18(30)8-23-13-24(14-23,15-23)29-22-11-27-21(10-28-22)17-3-2-6-26-9-17;1-14-11-22(29-21(31)19-5-2-15(24)12-27-19)6-8-23(14,9-7-22)28-20(30)13-32-16-3-4-17(25)18(26)10-16;1-14-10-22(28-20(30)13-32-16-3-4-17(24)18(25)9-16)5-7-23(14,8-6-22)29-21(31)19-12-26-15(2)11-27-19;1-14-11-21(27-19(29)13-31-15-2-3-16(23)17(24)10-15)4-6-22(14,7-5-21)28-20(30)18-12-25-8-9-26-18/h3-6,11,13,16H,7-10,12,14H2,1-2H3,(H,28,30)(H,29,31);2-7,9-11H,8,12-15H2,1H3,(H,28,29);2-5,10,12,14H,6-9,11,13H2,1H3,(H,28,30)(H,29,31);3-4,9,11-12,14H,5-8,10,13H2,1-2H3,(H,28,30)(H,29,31);2-3,8-10,12,14H,4-7,11,13H2,1H3,(H,27,29)(H,28,30)/t16-,23?,24?;;2*14-,22?,23?;14-,21?,22?/m0.000/s1 |
| InChIKey | KJNFYUDRSIDBRT-VTFQXURFSA-N |
| XLogP | 19.98 |
| TPSA | 424.06 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 158 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2266.63 |
| LogP ≤ 5 | 19.98 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 24 |