C136H172F12N34O16 — CID 161099657
3-[4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;deuterioethane;N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 161099657) has the molecular formula C136H172F12N34O16 and a molecular weight of 2768.08 g/mol. Its IUPAC name is 3-[4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;deuterioethane;N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
| Compound Name | 3-[4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;deuterioethane;N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid |
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| PubChem CID | 161099657 |
| Molecular Formula | C136H172F12N34O16 |
| Molecular Weight | 2768.08 g/mol |
| Exact Mass | 2766.36 |
| IUPAC Name | 3-[4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;deuterioethane;N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid |
| SMILES | C[C@H]1CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CCC(OCCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)nc4C(F)F)c3n2)CC(F)(F)C1.C[C@H]1CN(c2ccn3ncc(C(=O)O)c3n2)CC(F)(F)C1.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(N)c(C(F)F)n5)CC4)CC3)c21.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H](N)CC(F)(F)C8)nc67)c(C(F)F)n5)CC4)CC3)c21.[2H]CC |
| InChI | InChI=1S/C45H55F4N11O5.C44H54F4N12O5.C32H43F2N7O4.C13H14F2N4O2.C2H6/c1-27-21-45(48,49)26-57(23-27)36-16-19-58-41(52-36)32(22-50-58)42(62)51-33-25-59(54-38(33)40(46)47)30-10-8-28(9-11-30)24-56-17-14-31(15-18-56)65-20-4-6-29-5-3-7-34-39(29)55(2)44(64)60(34)35-12-13-37(61)53-43(35)63;1-55-38-27(4-2-6-33(38)60(43(55)64)34-11-12-36(61)53-42(34)63)5-3-19-65-30-13-16-56(17-14-30)22-26-7-9-29(10-8-26)59-24-32(37(54-59)39(45)46)51-41(62)31-21-50-58-18-15-35(52-40(31)58)57-23-28(49)20-44(47,48)25-57;1-38-29-21(4-2-6-25(29)41(32(38)44)26-11-12-27(42)36-31(26)43)5-3-17-45-23-13-15-39(16-14-23)18-20-7-9-22(10-8-20)40-19-24(35)28(37-40)30(33)34;1-8-4-13(14,15)7-18(6-8)10-2-3-19-11(17-10)9(5-16-19)12(20)21;1-2/h3,5,7,16,19,22,25,27-28,30-31,35,40H,4,6,8-15,17-18,20-21,23-24,26H2,1-2H3,(H,51,62)(H,53,61,63);2,4,6,15,18,21,24,26,28-30,34,39H,3,5,7-14,16-17,19-20,22-23,25,49H2,1H3,(H,51,62)(H,53,61,63);2,4,6,19-20,22-23,26,30H,3,5,7-18,35H2,1H3,(H,36,42,43);2-3,5,8H,4,6-7H2,1H3,(H,20,21);1-2H3/t27-,28?,30?,35?;26?,28-,29?,34?;;8-;/m11.1./s1/i;;;;1D |
| InChIKey | UIGGLBCHEBZREB-QSKPSUKISA-N |
| XLogP | 17.65 |
| TPSA | 558.00 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 198 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2768.08 |
| LogP ≤ 5 | 17.65 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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