C81H73BrCl2F3N19O9 — CID 157494183
(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 157494183) has the molecular formula C81H73BrCl2F3N19O9 and a molecular weight of 1664.40 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
| Compound Name | (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 157494183 |
| Molecular Formula | C81H73BrCl2F3N19O9 |
| Molecular Weight | 1664.40 g/mol |
| Exact Mass | 1661.44 |
| IUPAC Name | (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chlorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide |
| SMILES | CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)c2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Cl)c2)c2ccc(Nc3cccnc3)cc12 |
| InChI | InChI=1S/C28H26ClFN6O3.C27H24ClFN6O3.C26H23BrFN7O3/c1-17(37)24-14-35(25-6-5-21(9-23(24)25)34-22-11-31-16-32-12-22)15-27(38)36-13-20(30)8-26(36)28(39)33-10-18-3-2-4-19(29)7-18;1-16(36)23-14-34(24-5-4-19(9-22(23)24)32-20-3-2-6-30-11-20)15-26(37)35-13-18(29)8-25(35)27(38)33-21-7-17(28)10-31-12-21;1-15(36)22-12-34(23-3-2-18(6-21(22)23)32-20-9-30-14-31-10-20)13-25(37)35-11-17(28)5-24(35)26(38)33-19-4-16(27)7-29-8-19/h2-7,9,11-12,14,16,20,26,34H,8,10,13,15H2,1H3,(H,33,39);2-7,9-12,14,18,25,32H,8,13,15H2,1H3,(H,33,38);2-4,6-10,12,14,17,24,32H,5,11,13H2,1H3,(H,33,38)/t20-,26+;18-,25+;17-,24+/m111/s1 |
| InChIKey | BXPYNWCLWPCZCQ-BBGFWTAQSA-N |
| XLogP | 13.01 |
| TPSA | 340.55 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 115 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1664.40 |
| LogP ≤ 5 | 13.01 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 22 |