C167H184F12N32O15S2 — CID 161001936
4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide;1-[4-[[[6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[2-[6-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[2-(5-ethylfuran-2-yl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[2-(5-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]acetamide;5-fluoro-4-[2-(4-methylsulfonylphenyl)ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine (PubChem CID 161001936) has the molecular formula C167H184F12N32O15S2 and a molecular weight of 3171.63 g/mol. Its IUPAC name is 4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide;1-[4-[[[6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[2-[6-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[2-(5-ethylfuran-2-yl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[2-(5-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]acetamide;5-fluoro-4-[2-(4-methylsulfonylphenyl)ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine.
| Compound Name | 4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide;1-[4-[[[6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[2-[6-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[2-(5-ethylfuran-2-yl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[2-(5-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]acetamide;5-fluoro-4-[2-(4-methylsulfonylphenyl)ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine |
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| PubChem CID | 161001936 |
| Molecular Formula | C167H184F12N32O15S2 |
| Molecular Weight | 3171.63 g/mol |
| Exact Mass | 3169.39 |
| IUPAC Name | 4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide;1-[4-[[[6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[2-[6-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[2-(5-ethylfuran-2-yl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[2-(5-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]acetamide;5-fluoro-4-[2-(4-methylsulfonylphenyl)ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine |
| SMILES | CCc1ccc(C2CCCN2c2ncnc(CCc3ccc(CC(N)=O)cc3)c2F)o1.COCCNS(=O)(=O)c1ccc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)cc1.COc1ccc(C2CCCN2c2ncnc(NCc3ccc(CC(C)=O)cc3)c2F)c(OC)c1.CS(=O)(=O)c1ccc(CCc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3)c2F)cc1.Cc1cnc(C2CCCN2c2ncnc(CCc3ccc(CC(N)=O)cc3)c2F)o1.Cc1nc(C2CCCN2c2ncnc(CCc3ccc(CC(N)=O)cc3)c2F)no1.Cc1nn(C)cc1C1CCCN1c1ncnc(CCc2ccc(CC(N)=O)cc2)c1F |
| InChI | InChI=1S/C27H31F3N4O3S.C26H29FN4O3.C24H23F4N3O2S.C24H27FN4O2.C23H27FN6O.C22H24FN5O2.C21H23FN6O2/c1-27(29,30)21-10-8-20(9-11-21)24-4-3-16-34(24)26-25(28)23(31-18-32-26)14-7-19-5-12-22(13-6-19)38(35,36)33-15-17-37-2;1-17(32)13-18-6-8-19(9-7-18)15-28-25-24(27)26(30-16-29-25)31-12-4-5-22(31)21-11-10-20(33-2)14-23(21)34-3;1-34(32,33)19-11-4-16(5-12-19)6-13-20-22(25)23(30-15-29-20)31-14-2-3-21(31)17-7-9-18(10-8-17)24(26,27)28;1-2-18-10-12-21(31-18)20-4-3-13-29(20)24-23(25)19(27-15-28-24)11-9-16-5-7-17(8-6-16)14-22(26)30;1-15-18(13-29(2)28-15)20-4-3-11-30(20)23-22(24)19(26-14-27-23)10-9-16-5-7-17(8-6-16)12-21(25)31;1-14-12-25-22(30-14)18-3-2-10-28(18)21-20(23)17(26-13-27-21)9-8-15-4-6-16(7-5-15)11-19(24)29;1-13-26-20(27-30-13)17-3-2-10-28(17)21-19(22)16(24-12-25-21)9-8-14-4-6-15(7-5-14)11-18(23)29/h5-6,8-13,18,24,33H,3-4,7,14-17H2,1-2H3;6-11,14,16,22H,4-5,12-13,15H2,1-3H3,(H,28,29,30);4-5,7-12,15,21H,2-3,6,13-14H2,1H3;5-8,10,12,15,20H,2-4,9,11,13-14H2,1H3,(H2,26,30);5-8,13-14,20H,3-4,9-12H2,1-2H3,(H2,25,31);4-7,12-13,18H,2-3,8-11H2,1H3,(H2,24,29);4-7,12,17H,2-3,8-11H2,1H3,(H2,23,29) |
| InChIKey | TVZPKNCSILFGGV-UHFFFAOYSA-N |
| XLogP | 26.93 |
| TPSA | 608.51 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 55 |
| Heavy Atoms | 228 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3171.63 |
| LogP ≤ 5 | 26.93 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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