C80H82F8N18O2 — CID 159242691
2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one (PubChem CID 159242691) has the molecular formula C80H82F8N18O2 and a molecular weight of 1479.64 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one.
| Compound Name | 2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one |
|---|---|
| PubChem CID | 159242691 |
| Molecular Formula | C80H82F8N18O2 |
| Molecular Weight | 1479.64 g/mol |
| Exact Mass | 1478.67 |
| IUPAC Name | 2-[3-(difluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one;2-[3-(fluoromethyl)pyrazol-1-yl]-4-[(4-fluorophenyl)methyl]-6-piperidin-1-ylpyrimidine;4-[2-[3-(fluoromethyl)pyrazol-1-yl]-6-(4-methylanilino)-4-pyridinyl]butan-2-one |
| SMILES | CC(=O)CCc1cc(Nc2ccc(C)cc2)nc(-n2ccc(C(F)F)n2)c1.CC(=O)CCc1cc(Nc2ccc(C)cc2)nc(-n2ccc(CF)n2)c1.FCc1ccn(-c2nc(Cc3ccc(F)cc3)cc(N3CCCCC3)n2)n1.Fc1ccc(Cc2cc(N3CCCCC3)nc(-n3ccc(C(F)F)n3)n2)cc1 |
| InChI | InChI=1S/C20H20F3N5.C20H21F2N5.C20H20F2N4O.C20H21FN4O/c21-15-6-4-14(5-7-15)12-16-13-18(27-9-2-1-3-10-27)25-20(24-16)28-11-8-17(26-28)19(22)23;21-14-17-8-11-27(25-17)20-23-18(12-15-4-6-16(22)7-5-15)13-19(24-20)26-9-2-1-3-10-26;1-13-3-7-16(8-4-13)23-18-11-15(6-5-14(2)27)12-19(24-18)26-10-9-17(25-26)20(21)22;1-14-3-7-17(8-4-14)22-19-11-16(6-5-15(2)26)12-20(23-19)25-10-9-18(13-21)24-25/h4-8,11,13,19H,1-3,9-10,12H2;4-8,11,13H,1-3,9-10,12,14H2;3-4,7-12,20H,5-6H2,1-2H3,(H,23,24);3-4,7-12H,5-6,13H2,1-2H3,(H,22,23) |
| InChIKey | KUHFPBMEXBCIFY-UHFFFAOYSA-N |
| XLogP | 17.26 |
| TPSA | 213.30 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 108 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1479.64 |
| LogP ≤ 5 | 17.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 20 |