C100H113F8N21O9 — CID 157443243
5-amino-1-(1-cyclohexylethyl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-(3,3-dimethylbutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 157443243) has the molecular formula C100H113F8N21O9 and a molecular weight of 1905.13 g/mol. Its IUPAC name is 5-amino-1-(1-cyclohexylethyl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-(3,3-dimethylbutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.
| Compound Name | 5-amino-1-(1-cyclohexylethyl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-(3,3-dimethylbutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide |
|---|---|
| PubChem CID | 157443243 |
| Molecular Formula | C100H113F8N21O9 |
| Molecular Weight | 1905.13 g/mol |
| Exact Mass | 1903.89 |
| IUPAC Name | 5-amino-1-(1-cyclohexylethyl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-(1,1-difluoro-4-hydroxybutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-(3,3-dimethylbutan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide |
| SMILES | Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C(C)(C)C)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCCCC3)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(CCO)C(F)F)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(C)CC3(F)F)c(N)c2C(N)=O)cc1 |
| InChI | InChI=1S/C27H32FN5O2.C25H27F3N6O2.C25H30FN5O2.C23H24F3N5O3/c1-16-8-13-21(28)14-22(16)27(35)31-15-18-9-11-20(12-10-18)24-23(26(30)34)25(29)33(32-24)17(2)19-6-4-3-5-7-19;1-14-3-8-17(26)11-18(14)24(36)31-12-15-4-6-16(7-5-15)21-20(23(30)35)22(29)34(32-21)19-9-10-33(2)13-25(19,27)28;1-14-6-11-18(26)12-19(14)24(33)29-13-16-7-9-17(10-8-16)21-20(23(28)32)22(27)31(30-21)15(2)25(3,4)5;1-12-2-7-15(24)10-16(12)23(34)29-11-13-3-5-14(6-4-13)19-18(22(28)33)21(27)31(30-19)17(8-9-32)20(25)26/h8-14,17,19H,3-7,15,29H2,1-2H3,(H2,30,34)(H,31,35);3-8,11,19H,9-10,12-13,29H2,1-2H3,(H2,30,35)(H,31,36);6-12,15H,13,27H2,1-5H3,(H2,28,32)(H,29,33);2-7,10,17,20,32H,8-9,11,27H2,1H3,(H2,28,33)(H,29,34) |
| InChIKey | BRXQSVNNXKAZBT-UHFFFAOYSA-N |
| XLogP | 14.88 |
| TPSA | 487.59 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 138 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1905.13 |
| LogP ≤ 5 | 14.88 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 22 |