C124H114F8N30O18 — CID 158765503
2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 158765503) has the molecular formula C124H114F8N30O18 and a molecular weight of 2464.45 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.
| Compound Name | 2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide |
|---|---|
| PubChem CID | 158765503 |
| Molecular Formula | C124H114F8N30O18 |
| Molecular Weight | 2464.45 g/mol |
| Exact Mass | 2462.88 |
| IUPAC Name | 2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide |
| SMILES | CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3cc(C(F)(F)F)ccn3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C)nc3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cn3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3cccc(C)n3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3cccc(F)n3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ncccc3C(F)(F)F)cc2)n1 |
| InChI | InChI=1S/2C21H18F3N5O3.2C21H21N5O3.2C20H18FN5O3/c1-11(12(2)30)27-17-10-16(19(25)31)28-20(29-17)13-3-5-15(6-4-13)32-18-9-14(7-8-26-18)21(22,23)24;1-11(12(2)30)27-17-10-16(18(25)31)28-19(29-17)13-5-7-14(8-6-13)32-20-15(21(22,23)24)4-3-9-26-20;1-12-4-7-17(11-23-12)29-16-8-5-15(6-9-16)21-25-18(20(22)28)10-19(26-21)24-13(2)14(3)27;1-12-5-4-6-19(23-12)29-16-9-7-15(8-10-16)21-25-17(20(22)28)11-18(26-21)24-13(2)14(3)27;1-11(12(2)27)24-17-9-16(19(22)28)25-20(26-17)13-3-6-15(7-4-13)29-18-8-5-14(21)10-23-18;1-11(12(2)27)23-17-10-15(19(22)28)24-20(26-17)13-6-8-14(9-7-13)29-18-5-3-4-16(21)25-18/h2*3-11H,1-2H3,(H2,25,31)(H,27,28,29);2*4-11,13H,1-3H3,(H2,22,28)(H,24,25,26);3-11H,1-2H3,(H2,22,28)(H,24,25,26);3-11H,1-2H3,(H2,22,28)(H,23,24,26)/t2*11-;2*13-;2*11-/m000000/s1 |
| InChIKey | IPEZFBMEXWZMQC-RCNKXEMESA-N |
| XLogP | 19.85 |
| TPSA | 720.54 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 180 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2464.45 |
| LogP ≤ 5 | 19.85 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|