C90H80BrF3N20O10 — CID 158947798
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 158947798) has the molecular formula C90H80BrF3N20O10 and a molecular weight of 1738.66 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide.
| Compound Name | (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 158947798 |
| Molecular Formula | C90H80BrF3N20O10 |
| Molecular Weight | 1738.66 g/mol |
| Exact Mass | 1736.55 |
| IUPAC Name | (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]acetyl]-N-(5-bromopyrimidin-2-yl)-4-fluoropyrrolidine-2-carboxamide |
| SMILES | CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(OCc3ccccc3)cn2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3ccccc3c2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ncc(Br)cn2)c2ccc(Cc3cncnc3)cc12 |
| InChI | InChI=1S/C33H30FN7O4.C31H27FN6O3.C26H23BrFN7O3/c1-21(42)28-17-40(29-9-7-24(12-27(28)29)38-25-13-35-20-36-14-25)18-32(43)41-16-23(34)11-30(41)33(44)39-31-10-8-26(15-37-31)45-19-22-5-3-2-4-6-22;1-19(39)27-16-37(28-9-8-24(12-26(27)28)35-25-13-33-18-34-14-25)17-30(40)38-15-22(32)11-29(38)31(41)36-23-7-6-20-4-2-3-5-21(20)10-23;1-15(36)21-12-34(22-3-2-16(5-20(21)22)4-17-7-29-14-30-8-17)13-24(37)35-11-19(28)6-23(35)25(38)33-26-31-9-18(27)10-32-26/h2-10,12-15,17,20,23,30,38H,11,16,18-19H2,1H3,(H,37,39,44);2-10,12-14,16,18,22,29,35H,11,15,17H2,1H3,(H,36,41);2-3,5,7-10,12,14,19,23H,4,6,11,13H2,1H3,(H,31,32,33,38)/t23-,30+;22-,29+;19-,23+/m111/s1 |
| InChIKey | JLARHNVALOSRNP-VFPCWVMXSA-N |
| XLogP | 13.39 |
| TPSA | 363.53 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 124 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1738.66 |
| LogP ≤ 5 | 13.39 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 24 |