C85H92F3N19O7 — CID 167596410
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one (PubChem CID 167596410) has the molecular formula C85H92F3N19O7 and a molecular weight of 1548.79 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one.
| Compound Name | 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one |
|---|---|
| PubChem CID | 167596410 |
| Molecular Formula | C85H92F3N19O7 |
| Molecular Weight | 1548.79 g/mol |
| Exact Mass | 1547.74 |
| IUPAC Name | 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one |
| SMILES | CN1CCN(CC(=O)N2CCC(c3[nH]n(-c4nc5ccccc5[nH]4)c(=O)c3CCc3ccc(F)cc3)CC2)CC1.CO[C@H](C)C(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=C(c1cnccn1)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1 |
| InChI | InChI=1S/C30H36FN7O2.C28H26FN7O2.C27H30FN5O3/c1-35-16-18-36(19-17-35)20-27(39)37-14-12-22(13-15-37)28-24(11-8-21-6-9-23(31)10-7-21)29(40)38(34-28)30-32-25-4-2-3-5-26(25)33-30;29-20-8-5-18(6-9-20)7-10-21-25(19-11-15-35(16-12-19)27(38)24-17-30-13-14-31-24)34-36(26(21)37)28-32-22-3-1-2-4-23(22)33-28;1-17(36-2)25(34)32-15-13-19(14-16-32)24-21(12-9-18-7-10-20(28)11-8-18)26(35)33(31-24)27-29-22-5-3-4-6-23(22)30-27/h2-7,9-10,22,34H,8,11-20H2,1H3,(H,32,33);1-6,8-9,13-14,17,19,34H,7,10-12,15-16H2,(H,32,33);3-8,10-11,17,19,31H,9,12-16H2,1-2H3,(H,29,30)/t;;17-/m..1/s1 |
| InChIKey | OUXYLDWAZFGXMD-GZXFRAFZSA-N |
| XLogP | 10.40 |
| TPSA | 301.83 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 114 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1548.79 |
| LogP ≤ 5 | 10.40 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 17 |