C93H121Cl4F6N11O6 — CID 158290753
1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide (PubChem CID 158290753) has the molecular formula C93H121Cl4F6N11O6 and a molecular weight of 1744.86 g/mol. Its IUPAC name is 1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide.
| Compound Name | 1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide |
|---|---|
| PubChem CID | 158290753 |
| Molecular Formula | C93H121Cl4F6N11O6 |
| Molecular Weight | 1744.86 g/mol |
| Exact Mass | 1741.82 |
| IUPAC Name | 1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide |
| SMILES | CC(=O)N1CC[C@H]1Cn1cc(C(=O)CCC2CCC(C)(F)CC2)c2c(Cl)cccc21.CC1(F)CCC(CNC(=O)c2cn(CCN3CCCC3)c3cccc(Cl)c23)CC1.CC1(F)CCCC(O)(CNC(=O)c2cn(CCN3CCCC3)c3cccc(Cl)c23)C1.CN1CC(F)(F)C[C@H]1Cn1cc(C(=O)NCC2CCC(C)(F)CC2)c2c(Cl)cccc21 |
| InChI | InChI=1S/C24H30ClFN2O2.C23H29ClF3N3O.C23H31ClFN3O2.C23H31ClFN3O/c1-16(29)28-13-10-18(28)14-27-15-19(23-20(25)4-3-5-21(23)27)22(30)7-6-17-8-11-24(2,26)12-9-17;1-22(25)8-6-15(7-9-22)11-28-21(31)17-13-30(19-5-3-4-18(24)20(17)19)12-16-10-23(26,27)14-29(16)2;1-22(25)8-5-9-23(30,15-22)16-26-21(29)17-14-28(13-12-27-10-2-3-11-27)19-7-4-6-18(24)20(17)19;1-23(25)9-7-17(8-10-23)15-26-22(29)18-16-28(14-13-27-11-2-3-12-27)20-6-4-5-19(24)21(18)20/h3-5,15,17-18H,6-14H2,1-2H3;3-5,13,15-16H,6-12,14H2,1-2H3,(H,28,31);4,6-7,14,30H,2-3,5,8-13,15-16H2,1H3,(H,26,29);4-6,16-17H,2-3,7-15H2,1H3,(H,26,29)/t17?,18-,24?;15?,16-,22?;;/m00../s1 |
| InChIKey | GLIAVGZGZVIWIR-HIHLBCQTSA-N |
| XLogP | 20.27 |
| TPSA | 174.35 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 120 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1744.86 |
| LogP ≤ 5 | 20.27 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 13 |