C147H144Cl4F15N37O14 — CID 158644925
1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(3-chloro-5-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(5-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 158644925) has the molecular formula C147H144Cl4F15N37O14 and a molecular weight of 3079.80 g/mol. Its IUPAC name is 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(3-chloro-5-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(5-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.
| Compound Name | 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(3-chloro-5-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(5-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone |
|---|---|
| PubChem CID | 158644925 |
| Molecular Formula | C147H144Cl4F15N37O14 |
| Molecular Weight | 3079.80 g/mol |
| Exact Mass | 3076.02 |
| IUPAC Name | 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(3-chloro-5-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(5-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone |
| SMILES | CN(C)CCNc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1.O=C(CO)N1CCC(c2[nH]nc(-c3cc(C(F)(F)F)ccc3F)c2-c2ccncn2)CC1.O=C(CO)N1CCC(c2[nH]nc(-c3cc(Cl)ccc3F)c2-c2ccncn2)CC1.O=C(CO)N1CCC(c2[nH]nc(-c3cc(F)cc(C(F)(F)F)c3)c2-c2ccncn2)CC1.O=C(CO)N1CCC(c2[nH]nc(-c3cc(F)cc(Cl)c3)c2-c2ccncn2)CC1.O=C(CO)N1CCC(c2[nH]nc(-c3cccc(C(F)(F)F)c3F)c2-c2ccncn2)CC1.O=C(CO)N1CCC(c2[nH]nc(-c3cccc(Cl)c3F)c2-c2ccncn2)CC1 |
| InChI | InChI=1S/C24H30ClN7O2.3C21H19F4N5O2.3C20H19ClFN5O2/c1-31(2)14-11-27-24-26-10-7-19(28-24)21-22(16-3-5-18(25)6-4-16)29-30-23(21)17-8-12-32(13-9-17)20(34)15-33;22-15-8-13(7-14(9-15)21(23,24)25)20-18(16-1-4-26-11-27-16)19(28-29-20)12-2-5-30(6-3-12)17(32)10-31;22-15-2-1-13(21(23,24)25)9-14(15)20-18(16-3-6-26-11-27-16)19(28-29-20)12-4-7-30(8-5-12)17(32)10-31;22-18-13(2-1-3-14(18)21(23,24)25)20-17(15-4-7-26-11-27-15)19(28-29-20)12-5-8-30(9-6-12)16(32)10-31;21-14-7-13(8-15(22)9-14)20-18(16-1-4-23-11-24-16)19(25-26-20)12-2-5-27(6-3-12)17(29)10-28;21-13-1-2-15(22)14(9-13)20-18(16-3-6-23-11-24-16)19(25-26-20)12-4-7-27(8-5-12)17(29)10-28;21-14-3-1-2-13(18(14)22)20-17(15-4-7-23-11-24-15)19(25-26-20)12-5-8-27(9-6-12)16(29)10-28/h3-7,10,17,33H,8-9,11-15H2,1-2H3,(H,29,30)(H,26,27,28);1,4,7-9,11-12,31H,2-3,5-6,10H2,(H,28,29);1-3,6,9,11-12,31H,4-5,7-8,10H2,(H,28,29);1-4,7,11-12,31H,5-6,8-10H2,(H,28,29);1,4,7-9,11-12,28H,2-3,5-6,10H2,(H,25,26);1-3,6,9,11-12,28H,4-5,7-8,10H2,(H,25,26);1-4,7,11-12,28H,5-6,8-10H2,(H,25,26) |
| InChIKey | IAVPNZKKGDPFGO-UHFFFAOYSA-N |
| XLogP | 22.10 |
| TPSA | 680.27 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 217 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3079.80 |
| LogP ≤ 5 | 22.10 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 37 |