C104H102F6N20O8S2 — CID 157404304
1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(3-methylphenyl)urea;1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea (PubChem CID 157404304) has the molecular formula C104H102F6N20O8S2 and a molecular weight of 1938.21 g/mol. Its IUPAC name is 1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(3-methylphenyl)urea;1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea.
| Compound Name | 1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(3-methylphenyl)urea;1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea |
|---|---|
| PubChem CID | 157404304 |
| Molecular Formula | C104H102F6N20O8S2 |
| Molecular Weight | 1938.21 g/mol |
| Exact Mass | 1936.75 |
| IUPAC Name | 1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(3-methylphenyl)urea;1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea |
| SMILES | CC(C)(C)c1nc(-c2ccc(F)c(NC(=O)Nc3ccc(F)cc3F)c2)c(-c2ccncc2)[nH]1.CC(C)(C)c1nc(-c2ccc(F)c(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)c(-c2ccncc2)[nH]1.CCS(=O)(=O)c1ccc(NC(=O)Nc2cc(-c3nc(C(C)(C)C)[nH]c3-c3ccncc3)ccc2F)cc1.Cc1cccc(NC(=O)Nc2cc(-c3nc(C(C)(C)C)[nH]c3-c3ccncc3)ccc2F)c1 |
| InChI | InChI=1S/C27H28FN5O3S.C26H26FN5O3S.C26H26FN5O.C25H22F3N5O/c1-5-37(35,36)20-9-7-19(8-10-20)30-26(34)31-22-16-18(6-11-21(22)28)24-23(17-12-14-29-15-13-17)32-25(33-24)27(2,3)4;1-26(2,3)24-31-22(16-11-13-28-14-12-16)23(32-24)17-5-10-20(27)21(15-17)30-25(33)29-18-6-8-19(9-7-18)36(4,34)35;1-16-6-5-7-19(14-16)29-25(33)30-21-15-18(8-9-20(21)27)23-22(17-10-12-28-13-11-17)31-24(32-23)26(2,3)4;1-25(2,3)23-32-21(14-8-10-29-11-9-14)22(33-23)15-4-6-17(27)20(12-15)31-24(34)30-19-7-5-16(26)13-18(19)28/h6-16H,5H2,1-4H3,(H,32,33)(H2,30,31,34);5-15H,1-4H3,(H,31,32)(H2,29,30,33);5-15H,1-4H3,(H,31,32)(H2,29,30,33);4-13H,1-3H3,(H,32,33)(H2,30,31,34) |
| InChIKey | BNNRGSKWBGNVLC-UHFFFAOYSA-N |
| XLogP | 24.66 |
| TPSA | 399.08 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 140 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1938.21 |
| LogP ≤ 5 | 24.66 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 16 |