C94H76F12N24O4S — CID 161025460
benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine (PubChem CID 161025460) has the molecular formula C94H76F12N24O4S and a molecular weight of 1865.85 g/mol. Its IUPAC name is benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine.
| Compound Name | benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine |
|---|---|
| PubChem CID | 161025460 |
| Molecular Formula | C94H76F12N24O4S |
| Molecular Weight | 1865.85 g/mol |
| Exact Mass | 1864.60 |
| IUPAC Name | benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine |
| SMILES | CS(=O)(=O)N1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1.Cc1cc(Nc2nc(-c3ccccc3C(F)(F)F)nc3ncccc23)n[nH]1.FC(F)(F)c1ccccc1-c1nc(Nc2n[nH]c3ccccc23)c2cnccc2n1.O=C(OCc1ccccc1)N1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1 |
| InChI | InChI=1S/C31H27F3N6O2.C24H23F3N6O2S.C21H13F3N6.C18H13F3N6/c32-31(33,34)23-14-6-4-12-21(23)28-35-25(18-27(36-28)37-29-22-13-5-7-15-24(22)38-39-29)26-16-8-9-17-40(26)30(41)42-19-20-10-2-1-3-11-20;1-36(34,35)33-13-7-6-12-20(33)19-14-21(30-23-16-9-3-5-11-18(16)31-32-23)29-22(28-19)15-8-2-4-10-17(15)24(25,26)27;22-21(23,24)15-7-3-1-5-12(15)18-26-16-9-10-25-11-14(16)19(27-18)28-20-13-6-2-4-8-17(13)29-30-20;1-10-9-14(27-26-10)23-17-12-6-4-8-22-15(12)24-16(25-17)11-5-2-3-7-13(11)18(19,20)21/h1-7,10-15,18,26H,8-9,16-17,19H2,(H2,35,36,37,38,39);2-5,8-11,14,20H,6-7,12-13H2,1H3,(H2,28,29,30,31,32);1-11H,(H2,26,27,28,29,30);2-9H,1H3,(H2,22,23,24,25,26,27) |
| InChIKey | TYXLSYZRPCSHJM-UHFFFAOYSA-N |
| XLogP | 22.73 |
| TPSA | 358.66 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 135 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1865.85 |
| LogP ≤ 5 | 22.73 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 22 |