C88H88Cl2F6N20O15 — CID 157392529
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 157392529) has the molecular formula C88H88Cl2F6N20O15 and a molecular weight of 1850.69 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide.
| Compound Name | 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide |
|---|---|
| PubChem CID | 157392529 |
| Molecular Formula | C88H88Cl2F6N20O15 |
| Molecular Weight | 1850.69 g/mol |
| Exact Mass | 1848.60 |
| IUPAC Name | 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide |
| SMILES | CCC[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1F.COc1cccc(NC(=O)CN(C(=O)Cn2nc(C(N)=O)c3ccccc32)C2CC2)c1F.NC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(OC(F)(F)F)c2)C2CC2)c2ccccc12.NC(=O)c1nn(CC(=O)N(CCCO)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12 |
| InChI | InChI=1S/C22H23ClFN5O4.C22H23ClFN5O3.C22H20F3N5O4.C22H22FN5O4/c23-16-7-3-5-14(20(16)24)11-26-18(31)12-28(9-4-10-30)19(32)13-29-17-8-2-1-6-15(17)21(27-29)22(25)33;1-2-6-16(22(32)26-11-13-7-5-9-15(23)19(13)24)27-18(30)12-29-17-10-4-3-8-14(17)20(28-29)21(25)31;23-22(24,25)34-15-5-3-4-13(10-15)27-18(31)11-29(14-8-9-14)19(32)12-30-17-7-2-1-6-16(17)20(28-30)21(26)33;1-32-17-8-4-6-15(20(17)23)25-18(29)11-27(13-9-10-13)19(30)12-28-16-7-3-2-5-14(16)21(26-28)22(24)31/h1-3,5-8,30H,4,9-13H2,(H2,25,33)(H,26,31);3-5,7-10,16H,2,6,11-12H2,1H3,(H2,25,31)(H,26,32)(H,27,30);1-7,10,14H,8-9,11-12H2,(H2,26,33)(H,27,31);2-8,13H,9-12H2,1H3,(H2,24,31)(H,25,29)/t;16-;;/m.0../s1 |
| InChIKey | BMEDNGHPWDDJIN-JVNATMDVSA-N |
| XLogP | 8.56 |
| TPSA | 488.76 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 131 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1850.69 |
| LogP ≤ 5 | 8.56 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 23 |