C167H128F5N27O14S3 — CID 158699404
2-(5-fluoro-2-hydroxyphenyl)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-N-(1H-imidazol-2-yl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenylacetamide;(2R)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-phenylacetamide;(2R)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,2-oxazol-4-yl)-2-phenylacetamide;(2R)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-pyrimidin-5-ylacetamide;(2R)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 158699404) has the molecular formula C167H128F5N27O14S3 and a molecular weight of 2928.23 g/mol. Its IUPAC name is 2-(5-fluoro-2-hydroxyphenyl)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-N-(1H-imidazol-2-yl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenylacetamide;(2R)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-phenylacetamide;(2R)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,2-oxazol-4-yl)-2-phenylacetamide;(2R)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-pyrimidin-5-ylacetamide;(2R)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide.
| Compound Name | 2-(5-fluoro-2-hydroxyphenyl)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-N-(1H-imidazol-2-yl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenylacetamide;(2R)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-phenylacetamide;(2R)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,2-oxazol-4-yl)-2-phenylacetamide;(2R)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-pyrimidin-5-ylacetamide;(2R)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide |
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| PubChem CID | 158699404 |
| Molecular Formula | C167H128F5N27O14S3 |
| Molecular Weight | 2928.23 g/mol |
| Exact Mass | 2925.92 |
| IUPAC Name | 2-(5-fluoro-2-hydroxyphenyl)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;(2R)-N-(1H-imidazol-2-yl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenylacetamide;(2R)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-phenylacetamide;(2R)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,2-oxazol-4-yl)-2-phenylacetamide;(2R)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-pyrimidin-5-ylacetamide;(2R)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide |
| SMILES | Cc1csc(NC(=O)[C@@H](c2ccccc2)N2Cc3ccc(-c4ccc5[nH]ccc5c4)cc3C2=O)n1.O=C(Nc1cncnc1)[C@@H](c1ccccc1)N1Cc2ccc(-c3ccc4[nH]ccc4c3)cc2C1=O.O=C(Nc1cnoc1)[C@@H](c1ccccc1)N1Cc2ccc(-c3ccc4[nH]ccc4c3)cc2C1=O.O=C(Nc1nc(C(F)(F)F)cs1)[C@@H](c1ccccc1)N1Cc2ccc(-c3ccc4[nH]ccc4c3)cc2C1=O.O=C(Nc1ncc[nH]1)[C@@H](c1ccccc1)N1Cc2ccc(-c3ccc4[nH]ccc4c3)cc2C1=O.O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3F)cc2C1=O |
| InChI | InChI=1S/C29H25F2N5O3S.C28H19F3N4O2S.C28H21N5O2.C28H22N4O2S.C27H21N5O2.C27H20N4O3/c30-19-3-6-25(37)23(14-19)26(27(38)34-29-33-9-12-40-29)36-16-18-2-1-17(13-22(18)28(36)39)21-5-4-20(15-24(21)31)35-10-7-32-8-11-35;29-28(30,31)23-15-38-27(33-23)34-25(36)24(16-4-2-1-3-5-16)35-14-20-7-6-18(13-21(20)26(35)37)17-8-9-22-19(12-17)10-11-32-22;34-27(32-23-14-29-17-30-15-23)26(18-4-2-1-3-5-18)33-16-22-7-6-20(13-24(22)28(33)35)19-8-9-25-21(12-19)10-11-31-25;1-17-16-35-28(30-17)31-26(33)25(18-5-3-2-4-6-18)32-15-22-8-7-20(14-23(22)27(32)34)19-9-10-24-21(13-19)11-12-29-24;33-25(31-27-29-12-13-30-27)24(17-4-2-1-3-5-17)32-16-21-7-6-19(15-22(21)26(32)34)18-8-9-23-20(14-18)10-11-28-23;32-26(30-22-14-29-34-16-22)25(17-4-2-1-3-5-17)31-15-21-7-6-19(13-23(21)27(31)33)18-8-9-24-20(12-18)10-11-28-24/h1-6,9,12-15,26,32,37H,7-8,10-11,16H2,(H,33,34,38);1-13,15,24,32H,14H2,(H,33,34,36);1-15,17,26,31H,16H2,(H,32,34);2-14,16,25,29H,15H2,1H3,(H,30,31,33);1-15,24,28H,16H2,(H2,29,30,31,33);1-14,16,25,28H,15H2,(H,30,32)/t;24-;26-;25-;24-;25-/m.11111/s1 |
| InChIKey | IHIRRZCTHXIIDB-LKBMFPOZSA-N |
| XLogP | 32.13 |
| TPSA | 530.07 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 216 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2928.23 |
| LogP ≤ 5 | 32.13 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'} |
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