C106H118F13N31O5 — CID 167689756
(3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine) (PubChem CID 167689756) has the molecular formula C106H118F13N31O5 and a molecular weight of 2153.30 g/mol. Its IUPAC name is (3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine).
| Compound Name | (3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine) |
|---|---|
| PubChem CID | 167689756 |
| Molecular Formula | C106H118F13N31O5 |
| Molecular Weight | 2153.30 g/mol |
| Exact Mass | 2151.97 |
| IUPAC Name | (3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine) |
| SMILES | COc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCN(C)CC1.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCCNC1.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCCNC1.Cc1c(-c2nc(-c3cccc4[nH]ccc34)nc(N3CCOC[C@H]3C)c2F)c(C(F)(F)F)nn1C1CCNCC1 |
| InChI | InChI=1S/C27H29F4N7O.C27H31F3N8O2.2C26H29F3N8O/c1-15-14-39-13-12-37(15)26-22(28)23(34-25(35-26)19-4-3-5-20-18(19)8-11-33-20)21-16(2)38(17-6-9-32-10-7-17)36-24(21)27(29,30)31;1-16-15-40-13-12-37(16)21-14-20(33-25(34-21)19-5-9-32-24-18(19)4-8-31-24)22-23(27(28,29)30)35-38(26(22)39-3)17-6-10-36(2)11-7-17;2*1-15-14-38-11-10-36(15)21-12-20(33-25(34-21)19-6-9-32-24-18(19)5-8-31-24)22-16(2)37(17-4-3-7-30-13-17)35-23(22)26(27,28)29/h3-5,8,11,15,17,32-33H,6-7,9-10,12-14H2,1-2H3;4-5,8-9,14,16-17H,6-7,10-13,15H2,1-3H3,(H,31,32);2*5-6,8-9,12,15,17,30H,3-4,7,10-11,13-14H2,1-2H3,(H,31,32)/t15-;16-;2*15-,17?/m1111/s1 |
| InChIKey | WTCZVXZXOQZZJL-WFYJQGSISA-N |
| XLogP | 18.23 |
| TPSA | 374.67 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 155 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2153.30 |
| LogP ≤ 5 | 18.23 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 32 |