C96H98F4N20O11 — CID 158153103
5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-(methylamino)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide (PubChem CID 158153103) has the molecular formula C96H98F4N20O11 and a molecular weight of 1783.96 g/mol. Its IUPAC name is 5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-(methylamino)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide.
| Compound Name | 5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-(methylamino)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide |
|---|---|
| PubChem CID | 158153103 |
| Molecular Formula | C96H98F4N20O11 |
| Molecular Weight | 1783.96 g/mol |
| Exact Mass | 1782.77 |
| IUPAC Name | 5-amino-1-(3,4-difluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-(methylamino)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide |
| SMILES | CNc1c(C(N)=O)c(-c2ccc(CNC(=O)c3ccccc3C)cc2)nn1C1CCOC1.Cc1ccccc1C(=O)NCc1ccc(-c2nn(-c3ccc(F)c(F)c3)c(N)c2C(N)=O)cc1.Cc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCOC3)c(N)c2C(N)=O)c(F)c1.Cc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCOCC3)c(N)c2C(N)=O)c(F)c1 |
| InChI | InChI=1S/C25H21F2N5O2.C24H26FN5O3.C24H27N5O3.C23H24FN5O3/c1-14-4-2-3-5-18(14)25(34)30-13-15-6-8-16(9-7-15)22-21(24(29)33)23(28)32(31-22)17-10-11-19(26)20(27)12-17;1-14-4-2-3-5-17(14)24(32)28-13-15-6-7-18(19(25)12-15)21-20(23(27)31)22(26)30(29-21)16-8-10-33-11-9-16;1-15-5-3-4-6-19(15)24(31)27-13-16-7-9-17(10-8-16)21-20(22(25)30)23(26-2)29(28-21)18-11-12-32-14-18;1-13-4-2-3-5-16(13)23(31)27-11-14-6-7-17(18(24)10-14)20-19(22(26)30)21(25)29(28-20)15-8-9-32-12-15/h2-12H,13,28H2,1H3,(H2,29,33)(H,30,34);2-7,12,16H,8-11,13,26H2,1H3,(H2,27,31)(H,28,32);3-10,18,26H,11-14H2,1-2H3,(H2,25,30)(H,27,31);2-7,10,15H,8-9,11-12,25H2,1H3,(H2,26,30)(H,27,31) |
| InChIKey | FVIYWHCZDAWAKE-UHFFFAOYSA-N |
| XLogP | 12.16 |
| TPSA | 477.82 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 131 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1783.96 |
| LogP ≤ 5 | 12.16 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 23 |