C117H132F9N25O12 — CID 159496788
2-[4-[[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;bis(2-[4-[[4-[3-cyclopropyl-1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (PubChem CID 159496788) has the molecular formula C117H132F9N25O12 and a molecular weight of 2251.49 g/mol. Its IUPAC name is 2-[4-[[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;bis(2-[4-[[4-[3-cyclopropyl-1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.
| Compound Name | 2-[4-[[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;bis(2-[4-[[4-[3-cyclopropyl-1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol |
|---|---|
| PubChem CID | 159496788 |
| Molecular Formula | C117H132F9N25O12 |
| Molecular Weight | 2251.49 g/mol |
| Exact Mass | 2250.03 |
| IUPAC Name | 2-[4-[[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;bis(2-[4-[[4-[3-cyclopropyl-1-[(2R,6S)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol |
| SMILES | CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3-c3ccccc3)ccn2)ccn1.CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3C(C)(C)C)ccn2)ccn1.CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3CC3CC3)ccn2)ccn1.C[C@@H]1CC(n2nc(C3CC3)cc2Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)C[C@H](C)O1.C[C@@H]1CC(n2nc(C3CC3)cc2Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)C[C@H](C)O1 |
| InChI | InChI=1S/2C26H33N5O3.C23H20F3N5O2.C21H22F3N5O2.C21H24F3N5O2/c2*1-16-11-20(12-17(2)33-16)31-25(15-22(30-31)18-5-6-18)34-21-8-10-28-24(14-21)29-19-7-9-27-23(13-19)26(3,4)32;1-22(2,32)18-12-15(8-10-27-18)29-20-13-17(9-11-28-20)33-21-14-19(23(24,25)26)30-31(21)16-6-4-3-5-7-16;1-20(2,30)16-9-14(5-7-25-16)27-18-10-15(6-8-26-18)31-19-11-17(21(22,23)24)28-29(19)12-13-3-4-13;1-19(2,3)29-18(12-16(28-29)21(22,23)24)31-14-7-9-26-17(11-14)27-13-6-8-25-15(10-13)20(4,5)30/h2*7-10,13-18,20,32H,5-6,11-12H2,1-4H3,(H,27,28,29);3-14,32H,1-2H3,(H,27,28,29);5-11,13,30H,3-4,12H2,1-2H3,(H,25,26,27);6-12,30H,1-5H3,(H,25,26,27)/t2*16-,17+,20?;;; |
| InChIKey | LYWNPSODBFZFRN-CFEDBEJLSA-N |
| XLogP | 26.40 |
| TPSA | 443.91 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 163 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2251.49 |
| LogP ≤ 5 | 26.40 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 37 |