C100H102ClF4N17O10 — CID 157439650
4-[3-amino-6-(2-cyanoethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-(2-amino-5-morpholin-4-yl-3-pyridinyl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide;4-[2-amino-5-(2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 157439650) has the molecular formula C100H102ClF4N17O10 and a molecular weight of 1813.47 g/mol. Its IUPAC name is 4-[3-amino-6-(2-cyanoethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-(2-amino-5-morpholin-4-yl-3-pyridinyl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide;4-[2-amino-5-(2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
| Compound Name | 4-[3-amino-6-(2-cyanoethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-(2-amino-5-morpholin-4-yl-3-pyridinyl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide;4-[2-amino-5-(2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide |
|---|---|
| PubChem CID | 157439650 |
| Molecular Formula | C100H102ClF4N17O10 |
| Molecular Weight | 1813.47 g/mol |
| Exact Mass | 1811.76 |
| IUPAC Name | 4-[3-amino-6-(2-cyanoethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-(2-amino-5-morpholin-4-yl-3-pyridinyl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide;4-[2-amino-5-(2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide |
| SMILES | N#CCCc1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1.Nc1ncc(C2CCNC(=O)C2)cc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.Nc1ncc(C2CCOCC2)cc1-c1ccc(C(=O)N[C@@H]2CCCN(Cc3ccccc3F)C2)c(F)c1.Nc1ncc(N2CCOCC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1 |
| InChI | InChI=1S/C29H32F2N4O2.C25H24ClFN4O3.C24H26N4O3.C22H20FN5O2/c30-26-6-2-1-4-21(26)17-35-11-3-5-23(18-35)34-29(36)24-8-7-20(15-27(24)31)25-14-22(16-33-28(25)32)19-9-12-37-13-10-19;26-18-3-1-2-16(8-18)22(13-32)31-25(34)19-5-4-15(10-21(19)27)20-9-17(12-30-24(20)28)14-6-7-29-23(33)11-14;25-23-21(14-20(15-26-23)28-10-12-31-13-11-28)17-6-8-19(9-7-17)24(30)27-22(16-29)18-4-2-1-3-5-18;23-18-11-15(20-21(25)26-12-16(27-20)7-4-10-24)8-9-17(18)22(30)28-19(13-29)14-5-2-1-3-6-14/h1-2,4,6-8,14-16,19,23H,3,5,9-13,17-18H2,(H2,32,33)(H,34,36);1-5,8-10,12,14,22,32H,6-7,11,13H2,(H2,28,30)(H,29,33)(H,31,34);1-9,14-15,22,29H,10-13,16H2,(H2,25,26)(H,27,30);1-3,5-6,8-9,11-12,19,29H,4,7,13H2,(H2,25,26)(H,28,30)/t23-;14?,22-;22-;19-/m1111/s1 |
| InChIKey | BRNAKDZJFMUREM-AAQYGGLYSA-N |
| XLogP | 13.89 |
| TPSA | 423.45 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 132 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1813.47 |
| LogP ≤ 5 | 13.89 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 22 |