C142H180F12N36O20 — CID 162062951
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;tert-butyl N-[(3R)-1-[3-[[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]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate;5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 162062951) has the molecular formula C142H180F12N36O20 and a molecular weight of 2939.21 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;tert-butyl N-[(3R)-1-[3-[[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]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate;5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-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;tert-butyl N-[(3R)-1-[3-[[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]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate;5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid |
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| PubChem CID | 162062951 |
| Molecular Formula | C142H180F12N36O20 |
| Molecular Weight | 2939.21 g/mol |
| Exact Mass | 2937.40 |
| 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;tert-butyl N-[(3R)-1-[3-[[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]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]carbamate;5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid |
| SMILES | CC(C)(C)OC(=O)N[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.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H](NC(=O)OC(C)(C)C)CC(F)(F)C8)nc67)c(C(F)F)n5)CC4)CC3)c21 |
| InChI | InChI=1S/C49H62F4N12O7.C44H54F4N12O5.C32H43F2N7O4.C17H21F2N5O4/c1-48(2,3)72-46(69)55-31-23-49(52,53)28-62(26-31)38-18-21-63-43(57-38)34(24-54-63)44(67)56-35-27-64(59-40(35)42(50)51)32-12-10-29(11-13-32)25-61-19-16-33(17-20-61)71-22-6-8-30-7-5-9-36-41(30)60(4)47(70)65(36)37-14-15-39(66)58-45(37)68;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;1-16(2,3)28-15(27)21-10-6-17(18,19)9-23(8-10)12-4-5-24-13(22-12)11(7-20-24)14(25)26/h5,7,9,18,21,24,27,29,31-33,37,42H,6,8,10-17,19-20,22-23,25-26,28H2,1-4H3,(H,55,69)(H,56,67)(H,58,66,68);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);4-5,7,10H,6,8-9H2,1-3H3,(H,21,27)(H,25,26)/t29?,31-,32?,37?;26?,28-,29?,34?;;10-/m11.1/s1 |
| InChIKey | ZABUXLVHGOSWRX-LNLWEIFXSA-N |
| XLogP | 17.14 |
| TPSA | 634.66 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 210 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2939.21 |
| LogP ≤ 5 | 17.14 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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