C101H92F10N20O8 — CID 158380588
4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylbenzamide (PubChem CID 158380588) has the molecular formula C101H92F10N20O8 and a molecular weight of 1903.96 g/mol. Its IUPAC name is 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylbenzamide.
| Compound Name | 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylbenzamide |
|---|---|
| PubChem CID | 158380588 |
| Molecular Formula | C101H92F10N20O8 |
| Molecular Weight | 1903.96 g/mol |
| Exact Mass | 1902.72 |
| IUPAC Name | 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylbenzamide |
| SMILES | Cc1cc(-c2cc(-c3cnn(C)c3)cnc2N)ccc1C(=O)N[C@H](CO)c1ccccc1.Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cc(F)cc(C(F)F)c3)c(F)c2)c1.Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(C(F)F)c4)c(F)c3)c2)cn1.Cn1nccc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(CF)c3)c(F)c2)c1 |
| InChI | InChI=1S/C26H23F4N5O2.C25H21F4N5O2.C25H23F2N5O2.C25H25N5O2/c1-13-21(11-35(2)34-13)17-8-20(25(31)32-10-17)14-3-4-19(22(28)9-14)26(37)33-23(12-36)15-5-16(24(29)30)7-18(27)6-15;1-34-11-17(10-32-34)16-7-20(24(30)31-9-16)13-2-3-19(21(27)8-13)25(36)33-22(12-35)14-4-15(23(28)29)6-18(26)5-14;1-32-23(7-8-30-32)18-10-20(24(28)29-13-18)16-5-6-19(21(27)11-16)25(34)31-22(14-33)17-4-2-3-15(9-17)12-26;1-16-10-18(22-11-19(12-27-24(22)26)20-13-28-30(2)14-20)8-9-21(16)25(32)29-23(15-31)17-6-4-3-5-7-17/h3-11,23-24,36H,12H2,1-2H3,(H2,31,32)(H,33,37);2-11,22-23,35H,12H2,1H3,(H2,30,31)(H,33,36);2-11,13,22,33H,12,14H2,1H3,(H2,28,29)(H,31,34);3-14,23,31H,15H2,1-2H3,(H2,26,27)(H,29,32)/t23-;2*22-;23-/m1111/s1 |
| InChIKey | GVSWBALOQTWBFV-CRMGNFQGSA-N |
| XLogP | 16.44 |
| TPSA | 424.24 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 139 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1903.96 |
| LogP ≤ 5 | 16.44 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 24 |