C124H162F12N24O8 — CID 158546602
(2S,3R)-N-cyclopentyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxamide;bis(4-[[4-[[(1S,2S)-2-(cyclopropylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);(2S,3R)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide (PubChem CID 158546602) has the molecular formula C124H162F12N24O8 and a molecular weight of 2344.80 g/mol. Its IUPAC name is (2S,3R)-N-cyclopentyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxamide;bis(4-[[4-[[(1S,2S)-2-(cyclopropylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);(2S,3R)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide.
| Compound Name | (2S,3R)-N-cyclopentyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxamide;bis(4-[[4-[[(1S,2S)-2-(cyclopropylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);(2S,3R)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide |
|---|---|
| PubChem CID | 158546602 |
| Molecular Formula | C124H162F12N24O8 |
| Molecular Weight | 2344.80 g/mol |
| Exact Mass | 2343.28 |
| IUPAC Name | (2S,3R)-N-cyclopentyl-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxamide;bis(4-[[4-[[(1S,2S)-2-(cyclopropylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);(2S,3R)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide |
| SMILES | CC(C)NC(=O)[C@H]1C2CCC(CC2)[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4C5CCC(CC5)[C@@H]4C(=O)NC4CCCC4)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CC4)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CC4)n3)cc2)CC1 |
| InChI | InChI=1S/C34H45F3N6O2.C32H43F3N6O2.2C29H37F3N6O2/c1-42-17-15-26(16-18-42)43(2)32(45)23-11-13-25(14-12-23)40-33-38-20-28(34(35,36)37)29(41-33)19-27-21-7-9-22(10-8-21)30(27)31(44)39-24-5-3-4-6-24;1-19(2)37-29(42)28-21-7-5-20(6-8-21)25(28)17-27-26(32(33,34)35)18-36-31(39-27)38-23-11-9-22(10-12-23)30(43)41(4)24-13-15-40(3)16-14-24;2*1-37-14-12-22(13-15-37)38(2)27(40)18-6-8-21(9-7-18)35-28-33-17-24(29(30,31)32)25(36-28)16-19-4-3-5-23(19)26(39)34-20-10-11-20/h11-14,20-22,24,26-27,30H,3-10,15-19H2,1-2H3,(H,39,44)(H,38,40,41);9-12,18-21,24-25,28H,5-8,13-17H2,1-4H3,(H,37,42)(H,36,38,39);2*6-9,17,19-20,22-23H,3-5,10-16H2,1-2H3,(H,34,39)(H,33,35,36)/t21?,22?,27-,30+;20?,21?,25-,28+;2*19-,23-/m1100/s1 |
| InChIKey | HPEOUGXMGTUKDT-YBXMAWKCSA-N |
| XLogP | 20.87 |
| TPSA | 361.84 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 168 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2344.80 |
| LogP ≤ 5 | 20.87 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 24 |