C131H111F14N27O18 — CID 157271359
2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2R)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-(3-oxobutan-2-ylamino)pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 157271359) has the molecular formula C131H111F14N27O18 and a molecular weight of 2617.47 g/mol. Its IUPAC name is 2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2R)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-(3-oxobutan-2-ylamino)pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.
| Compound Name | 2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2R)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-(3-oxobutan-2-ylamino)pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide |
|---|---|
| PubChem CID | 157271359 |
| Molecular Formula | C131H111F14N27O18 |
| Molecular Weight | 2617.47 g/mol |
| Exact Mass | 2615.84 |
| IUPAC Name | 2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2R)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-(3-oxobutan-2-ylamino)pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide |
| SMILES | CC(=O)C(C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)[C@@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C#N)c(C(F)(F)F)c3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1 |
| InChI | InChI=1S/2C23H18F3N5O3.C22H19F3N4O3.C21H18F3N5O3.2C21H19FN4O3/c1-12(13(2)32)29-20-10-19(21(28)33)30-22(31-20)14-3-6-16(7-4-14)34-17-8-5-15(11-27)18(9-17)23(24,25)26;1-12(13(2)32)29-20-10-19(21(28)33)30-22(31-20)14-3-5-16(6-4-14)34-17-7-8-18(23(24,25)26)15(9-17)11-27;1-12(13(2)30)27-19-11-18(20(26)31)28-21(29-19)14-3-7-16(8-4-14)32-17-9-5-15(6-10-17)22(23,24)25;1-11(12(2)30)27-17-9-16(19(25)31)28-20(29-17)13-3-6-15(7-4-13)32-18-8-5-14(10-26-18)21(22,23)24;2*1-12(13(2)27)24-19-11-18(20(23)28)25-21(26-19)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17/h2*3-10,12H,1-2H3,(H2,28,33)(H,29,30,31);3-12H,1-2H3,(H2,26,31)(H,27,28,29);3-11H,1-2H3,(H2,25,31)(H,27,28,29);2*3-12H,1-2H3,(H2,23,28)(H,24,25,26)/t3*12-;11-;12-;/m00001./s1 |
| InChIKey | AYOQOPALBLBJBD-KQLSCVEISA-N |
| XLogP | 24.04 |
| TPSA | 703.67 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 190 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2617.47 |
| LogP ≤ 5 | 24.04 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 39 |