(2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
C137H148F4N32O26 — CID 159275224
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCCOc1cc(F)ccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccncc3C2)cc1.CNc1ncc2c(n1)CN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)C2.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2cnc(N)nc2C1)c1ccc(-n2cccn2)cc1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2cncnc2C1)c1ccc(-n2cccn2)cc1.C[C@@H](NC(=O)[C@](C)(O)[C@@H](O)C(=O)N1Cc2ccncc2C1)c1ccc(-n2cccn2)cc1.O=C(NCC1CCN(c2ccccc2OC(F)(F)F)CC1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccncc2C1
InChIInChI=1S/C26H26FN3O5.C24H27F3N4O5.C23H25N5O4.C22H25N7O4.C21H23N7O4.C21H22N6O4/c1-2-35-22-11-20(27)7-8-21(22)17-5-3-16(4-6-17)12-29-25(33)23(31)24(32)26(34)30-14-18-9-10-28-13-19(18)15-30;25-24(26,27)36-19-4-2-1-3-18(19)30-9-6-15(7-10-30)11-29-22(34)20(32)21(33)23(35)31-13-16-5-8-28-12-17(16)14-31;1-15(16-4-6-19(7-5-16)28-11-3-9-25-28)26-22(31)23(2,32)20(29)21(30)27-13-17-8-10-24-12-18(17)14-27;1-13(14-4-6-16(7-5-14)29-9-3-8-25-29)26-20(32)18(30)19(31)21(33)28-11-15-10-24-22(23-2)27-17(15)12-28;1-12(13-3-5-15(6-4-13)28-8-2-7-24-28)25-19(31)17(29)18(30)20(32)27-10-14-9-23-21(22)26-16(14)11-27;1-13(14-3-5-16(6-4-14)27-8-2-7-24-27)25-20(30)18(28)19(29)21(31)26-10-15-9-22-12-23-17(15)11-26/h3-11,13,23-24,31-32H,2,12,14-15H2,1H3,(H,29,33);1-5,8,12,15,20-21,32-33H,6-7,9-11,13-14H2,(H,29,34);3-12,15,20,29,32H,13-14H2,1-2H3,(H,26,31);3-10,13,18-19,30-31H,11-12H2,1-2H3,(H,26,32)(H,23,24,27);2-9,12,17-18,29-30H,10-11H2,1H3,(H,25,31)(H2,22,23,26);2-9,12-13,18-19,28-29H,10-11H2,1H3,(H,25,30)/t23-,24-;20-,21-;15-,20+,23-;13-,18-,19-;12-,17-,18-;13-,18-,19-/m111111/s1
InChIKeyKYFLGJRPSSGUJH-RDEOXBSQSA-N
MW2734.88 g/mol
LogP4.78
Rot. Bonds40
About (2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
(2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 159275224) has the molecular formula C137H148F4N32O26 and a molecular weight of 2734.88 g/mol. Its IUPAC name is (2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
Molecular Properties
| Compound Name | (2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide |
|---|---|
| PubChem CID | 159275224 |
| Molecular Formula | C137H148F4N32O26 |
| Molecular Weight | 2734.88 g/mol |
| Exact Mass | 2733.12 |
| IUPAC Name | (2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide |
| SMILES | CCOc1cc(F)ccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccncc3C2)cc1.CNc1ncc2c(n1)CN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)C2.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2cnc(N)nc2C1)c1ccc(-n2cccn2)cc1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2cncnc2C1)c1ccc(-n2cccn2)cc1.C[C@@H](NC(=O)[C@](C)(O)[C@@H](O)C(=O)N1Cc2ccncc2C1)c1ccc(-n2cccn2)cc1.O=C(NCC1CCN(c2ccccc2OC(F)(F)F)CC1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccncc2C1 |
| InChI | InChI=1S/C26H26FN3O5.C24H27F3N4O5.C23H25N5O4.C22H25N7O4.C21H23N7O4.C21H22N6O4/c1-2-35-22-11-20(27)7-8-21(22)17-5-3-16(4-6-17)12-29-25(33)23(31)24(32)26(34)30-14-18-9-10-28-13-19(18)15-30;25-24(26,27)36-19-4-2-1-3-18(19)30-9-6-15(7-10-30)11-29-22(34)20(32)21(33)23(35)31-13-16-5-8-28-12-17(16)14-31;1-15(16-4-6-19(7-5-16)28-11-3-9-25-28)26-22(31)23(2,32)20(29)21(30)27-13-17-8-10-24-12-18(17)14-27;1-13(14-4-6-16(7-5-14)29-9-3-8-25-29)26-20(32)18(30)19(31)21(33)28-11-15-10-24-22(23-2)27-17(15)12-28;1-12(13-3-5-15(6-4-13)28-8-2-7-24-28)25-19(31)17(29)18(30)20(32)27-10-14-9-23-21(22)26-16(14)11-27;1-13(14-3-5-16(6-4-14)27-8-2-7-24-27)25-20(30)18(28)19(29)21(31)26-10-15-9-22-12-23-17(15)11-26/h3-11,13,23-24,31-32H,2,12,14-15H2,1H3,(H,29,33);1-5,8,12,15,20-21,32-33H,6-7,9-11,13-14H2,(H,29,34);3-12,15,20,29,32H,13-14H2,1-2H3,(H,26,31);3-10,13,18-19,30-31H,11-12H2,1-2H3,(H,26,32)(H,23,24,27);2-9,12,17-18,29-30H,10-11H2,1H3,(H,25,31)(H2,22,23,26);2-9,12-13,18-19,28-29H,10-11H2,1H3,(H,25,30)/t23-,24-;20-,21-;15-,20+,23-;13-,18-,19-;12-,17-,18-;13-,18-,19-/m111111/s1 |
| InChIKey | KYFLGJRPSSGUJH-RDEOXBSQSA-N |
| XLogP | 4.78 |
| TPSA | 786.26 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 199 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2734.88 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 46 |
Frequently Asked Questions
What is the IUPAC name of (2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 159275224) is (2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is CCOc1cc(F)ccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccncc3C2)cc1.CNc1ncc2c(n1)CN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)C2.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2cnc(N)nc2C1)c1ccc(-n2cccn2)cc1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2cncnc2C1)c1ccc(-n2cccn2)cc1.C[C@@H](NC(=O)[C@](C)(O)[C@@H](O)C(=O)N1Cc2ccncc2C1)c1ccc(-n2cccn2)cc1.O=C(NCC1CCN(c2ccccc2OC(F)(F)F)CC1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccncc2C1.
What is the InChIKey of (2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is KYFLGJRPSSGUJH-RDEOXBSQSA-N. The full InChI is InChI=1S/C26H26FN3O5.C24H27F3N4O5.C23H25N5O4.C22H25N7O4.C21H23N7O4.C21H22N6O4/c1-2-35-22-11-20(27)7-8-21(22)17-5-3-16(4-6-17)12-29-25(33)23(31)24(32)26(34)30-14-18-9-10-28-13-19(18)15-30;25-24(26,27)36-19-4-2-1-3-18(19)30-9-6-15(7-10-30)11-29-22(34)20(32)21(33)23(35)31-13-16-5-8-28-12-17(16)14-31;1-15(16-4-6-19(7-5-16)28-11-3-9-25-28)26-22(31)23(2,32)20(29)21(30)27-13-17-8-10-24-12-18(17)14-27;1-13(14-4-6-16(7-5-14)29-9-3-8-25-29)26-20(32)18(30)19(31)21(33)28-11-15-10-24-22(23-2)27-17(15)12-28;1-12(13-3-5-15(6-4-13)28-8-2-7-24-28)25-19(31)17(29)18(30)20(32)27-10-14-9-23-21(22)26-16(14)11-27;1-13(14-3-5-16(6-4-14)27-8-2-7-24-27)25-20(30)18(28)19(29)21(31)26-10-15-9-22-12-23-17(15)11-26/h3-11,13,23-24,31-32H,2,12,14-15H2,1H3,(H,29,33);1-5,8,12,15,20-21,32-33H,6-7,9-11,13-14H2,(H,29,34);3-12,15,20,29,32H,13-14H2,1-2H3,(H,26,31);3-10,13,18-19,30-31H,11-12H2,1-2H3,(H,26,32)(H,23,24,27);2-9,12,17-18,29-30H,10-11H2,1H3,(H,25,31)(H2,22,23,26);2-9,12-13,18-19,28-29H,10-11H2,1H3,(H,25,30)/t23-,24-;20-,21-;15-,20+,23-;13-,18-,19-;12-,17-,18-;13-,18-,19-/m111111/s1.
What are the key properties of (2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 2734.88 g/mol, XLogP of 4.78, 40 rotatable bonds, 20 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 159275224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159275224 — identifiers, structure, computed properties (public domain)
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