C130H98BrCl6FN24O17S — CID 162191393
3-amino-N-(3-amino-3-oxopropyl)-5-[(4R)-4-[4-chloro-3-(2-chloro-6-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]indazole-1-carboxamide;2-amino-4-[(4R)-4-[4-bromo-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide;2-amino-4-[(4R)-4-[3-(2-chloro-6-isocyanophenoxy)-4-ethynylphenyl]-2-oxopyrrolidin-1-yl]benzamide;2-[5-[(3R)-1-(4-aminoquinazolin-6-yl)-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-fluorobenzonitrile;5-[(4R)-4-[3-(2-chloro-6-isocyanophenoxy)-4-ethynylphenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide (PubChem CID 162191393) has the molecular formula C130H98BrCl6FN24O17S and a molecular weight of 2612.05 g/mol. Its IUPAC name is 3-amino-N-(3-amino-3-oxopropyl)-5-[(4R)-4-[4-chloro-3-(2-chloro-6-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]indazole-1-carboxamide;2-amino-4-[(4R)-4-[4-bromo-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide;2-amino-4-[(4R)-4-[3-(2-chloro-6-isocyanophenoxy)-4-ethynylphenyl]-2-oxopyrrolidin-1-yl]benzamide;2-[5-[(3R)-1-(4-aminoquinazolin-6-yl)-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-fluorobenzonitrile;5-[(4R)-4-[3-(2-chloro-6-isocyanophenoxy)-4-ethynylphenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide.
| Compound Name | 3-amino-N-(3-amino-3-oxopropyl)-5-[(4R)-4-[4-chloro-3-(2-chloro-6-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]indazole-1-carboxamide;2-amino-4-[(4R)-4-[4-bromo-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide;2-amino-4-[(4R)-4-[3-(2-chloro-6-isocyanophenoxy)-4-ethynylphenyl]-2-oxopyrrolidin-1-yl]benzamide;2-[5-[(3R)-1-(4-aminoquinazolin-6-yl)-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-fluorobenzonitrile;5-[(4R)-4-[3-(2-chloro-6-isocyanophenoxy)-4-ethynylphenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide |
|---|---|
| PubChem CID | 162191393 |
| Molecular Formula | C130H98BrCl6FN24O17S |
| Molecular Weight | 2612.05 g/mol |
| Exact Mass | 2606.46 |
| IUPAC Name | 3-amino-N-(3-amino-3-oxopropyl)-5-[(4R)-4-[4-chloro-3-(2-chloro-6-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]indazole-1-carboxamide;2-amino-4-[(4R)-4-[4-bromo-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide;2-amino-4-[(4R)-4-[3-(2-chloro-6-isocyanophenoxy)-4-ethynylphenyl]-2-oxopyrrolidin-1-yl]benzamide;2-[5-[(3R)-1-(4-aminoquinazolin-6-yl)-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-fluorobenzonitrile;5-[(4R)-4-[3-(2-chloro-6-isocyanophenoxy)-4-ethynylphenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide |
| SMILES | N#Cc1cccc(Cl)c1Oc1cc([C@H]2CC(=O)N(c3ccc4c(c3)c(N)nn4C(=O)NCCC(N)=O)C2)ccc1Cl.N#Cc1cccc(F)c1Oc1cc([C@H]2CC(=O)N(c3ccc4ncnc(N)c4c3)C2)ccc1Cl.[C-]#[N+]c1cccc(Cl)c1Oc1cc([C@H]2CC(=O)N(c3ccc(C(N)=O)c(N)c3)C2)ccc1Br.[C-]#[N+]c1cccc(Cl)c1Oc1cc([C@H]2CC(=O)N(c3ccc(C(N)=O)c(N)c3)C2)ccc1C#C.[C-]#[N+]c1cccc(Cl)c1Oc1cc([C@H]2CC(=O)N(c3ccc(NS(C)(=O)=O)c(C(N)=O)c3)C2)ccc1C#C |
| InChI | InChI=1S/C28H23Cl2N7O4.C27H21ClN4O5S.C26H19ClN4O3.C25H17ClFN5O2.C24H18BrClN4O3/c29-20-6-4-15(10-23(20)41-26-16(13-31)2-1-3-21(26)30)17-11-25(39)36(14-17)18-5-7-22-19(12-18)27(33)35-37(22)28(40)34-9-8-24(32)38;1-4-16-8-9-17(12-24(16)37-26-21(28)6-5-7-23(26)30-2)18-13-25(33)32(15-18)19-10-11-22(31-38(3,35)36)20(14-19)27(29)34;1-3-15-7-8-16(11-23(15)34-25-20(27)5-4-6-22(25)30-2)17-12-24(32)31(14-17)18-9-10-19(26(29)33)21(28)13-18;26-19-6-4-14(8-22(19)34-24-15(11-28)2-1-3-20(24)27)16-9-23(33)32(12-16)17-5-7-21-18(10-17)25(29)31-13-30-21;1-29-20-4-2-3-18(26)23(20)33-21-9-13(5-8-17(21)25)14-10-22(31)30(12-14)15-6-7-16(24(28)32)19(27)11-15/h1-7,10,12,17H,8-9,11,14H2,(H2,32,38)(H2,33,35)(H,34,40);1,5-12,14,18,31H,13,15H2,3H3,(H2,29,34);1,4-11,13,17H,12,14,28H2,(H2,29,33);1-8,10,13,16H,9,12H2,(H2,29,30,31);2-9,11,14H,10,12,27H2,(H2,28,32)/t17-;18-;17-;16-;14-/m00000/s1 |
| InChIKey | ZQIQRLNKQMRBCQ-NWUNBASSSA-N |
| XLogP | 24.90 |
| TPSA | 603.67 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 180 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2612.05 |
| LogP ≤ 5 | 24.90 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|