C120H145F8N31O15S5 — CID 158938543
1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-phenyl-6-propan-2-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea;1-[2-[2-(dimethylamino)-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (PubChem CID 158938543) has the molecular formula C120H145F8N31O15S5 and a molecular weight of 2574.00 g/mol. Its IUPAC name is 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-phenyl-6-propan-2-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea;1-[2-[2-(dimethylamino)-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea.
| Compound Name | 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-phenyl-6-propan-2-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea;1-[2-[2-(dimethylamino)-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea |
|---|---|
| PubChem CID | 158938543 |
| Molecular Formula | C120H145F8N31O15S5 |
| Molecular Weight | 2574.00 g/mol |
| Exact Mass | 2572.00 |
| IUPAC Name | 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-phenyl-6-propan-2-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea;1-[2-[2-(dimethylamino)-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea |
| SMILES | CC(C)c1cc(F)cc(-c2ccccc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C(C)C)n1.CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.CC(C)c1cc(F)cc(-c2ccnc(C(F)(F)F)c2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C(C)C)n1.CC(C)c1cc(F)cc(-c2ccnc(N(C)C)c2)c1NC(=O)NS(=O)(=O)c1ccn(C(C)C)n1.CCn1nc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(C#N)c3)cc(F)cc2C(C)C)cc1CN(C)C |
| InChI | InChI=1S/C25H30F4N6O3S.C25H32FN5O3S.C24H28FN7O3S.C23H26FN7O3S.C23H29FN6O3S/c1-14(2)19-10-17(26)11-20(16-7-8-30-21(9-16)25(27,28)29)23(19)31-24(36)33-39(37,38)22-12-18(13-34(5)6)35(32-22)15(3)4;1-16(2)21-12-19(26)13-22(18-10-8-7-9-11-18)24(21)27-25(32)29-35(33,34)23-14-20(15-30(5)6)31(28-23)17(3)4;1-6-32-19(14-31(4)5)12-22(29-32)36(34,35)30-24(33)28-23-20(15(2)3)10-17(25)11-21(23)16-7-8-27-18(9-16)13-26;1-14(2)19-9-16(24)10-20(15-6-7-26-17(8-15)12-25)22(19)27-23(32)29-35(33,34)21-11-18(13-30(3)4)31(5)28-21;1-14(2)18-12-17(24)13-19(16-7-9-25-20(11-16)29(5)6)22(18)26-23(31)28-34(32,33)21-8-10-30(27-21)15(3)4/h7-12,14-15H,13H2,1-6H3,(H2,31,33,36);7-14,16-17H,15H2,1-6H3,(H2,27,29,32);7-12,15H,6,14H2,1-5H3,(H2,28,30,33);6-11,14H,13H2,1-5H3,(H2,27,29,32);7-15H,1-6H3,(H2,26,28,31) |
| InChIKey | JJYLEOJGXQDVQX-UHFFFAOYSA-N |
| XLogP | 21.57 |
| TPSA | 580.79 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 179 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2574.00 |
| LogP ≤ 5 | 21.57 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 36 |