C162H168BrCl5F7N31O24S — CID 161409779
2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide;1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1-methylsulfonylindazol-3-yl)-N-propan-2-ylacetamide (PubChem CID 161409779) has the molecular formula C162H168BrCl5F7N31O24S and a molecular weight of 3355.54 g/mol. Its IUPAC name is 2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide;1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1-methylsulfonylindazol-3-yl)-N-propan-2-ylacetamide.
| Compound Name | 2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide;1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1-methylsulfonylindazol-3-yl)-N-propan-2-ylacetamide |
|---|---|
| PubChem CID | 161409779 |
| Molecular Formula | C162H168BrCl5F7N31O24S |
| Molecular Weight | 3355.54 g/mol |
| Exact Mass | 3350.01 |
| IUPAC Name | 2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide;1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-(1-methylsulfonylindazol-3-yl)-N-propan-2-ylacetamide |
| SMILES | CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(N)ccc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(NC(=O)OC(C)(C)C)ccc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)OC(C)(C)C)cc12.CC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(-c3ccccc3Cl)c2F)C2CC2)c2ccc(Nc3cncnc3)cc12.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cc1nn(S(C)(=O)=O)c2ccccc12.CC(C)N(CC(=O)Nc1cccc(Br)n1)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)N3CCCC(F)(F)C3)ccc21 |
| InChI | InChI=1S/C32H27ClFN7O3.2C29H32ClFN4O5.C26H29BrF2N8O4.C24H24ClFN4O3.C22H24ClFN4O4S/c1-19(42)32-25-13-20(37-21-14-35-18-36-15-21)9-12-28(25)41(39-32)17-30(44)40(22-10-11-22)16-29(43)38-27-8-4-6-24(31(27)34)23-5-2-3-7-26(23)33;1-17(36)22-14-34(24-11-8-19(12-21(22)24)33-28(39)40-29(2,3)4)16-26(38)35(20-9-10-20)15-25(37)32-13-18-6-5-7-23(30)27(18)31;1-17(36)22-14-34(24-12-19(8-11-21(22)24)33-28(39)40-29(2,3)4)16-26(38)35(20-9-10-20)15-25(37)32-13-18-6-5-7-23(30)27(18)31;1-15(2)36(12-21(38)33-20-6-3-5-19(27)32-20)22(39)13-37-18-8-7-16(11-17(18)23(34-37)24(30)40)31-25(41)35-10-4-9-26(28,29)14-35;1-14(31)19-11-29(21-9-16(27)5-8-18(19)21)13-23(33)30(17-6-7-17)12-22(32)28-10-15-3-2-4-20(25)24(15)26;1-14(2)27(13-20(29)25-12-15-7-6-9-17(23)22(15)24)21(30)11-18-16-8-4-5-10-19(16)28(26-18)33(3,31)32/h2-9,12-15,18,22,37H,10-11,16-17H2,1H3,(H,38,43);2*5-8,11-12,14,20H,9-10,13,15-16H2,1-4H3,(H,32,37)(H,33,39);3,5-8,11,15H,4,9-10,12-14H2,1-2H3,(H2,30,40)(H,31,41)(H,32,33,38);2-5,8-9,11,17H,6-7,10,12-13,27H2,1H3,(H,28,32);4-10,14H,11-13H2,1-3H3,(H,25,29) |
| InChIKey | VVHUDUSDYLMGSL-UHFFFAOYSA-N |
| XLogP | 26.13 |
| TPSA | 695.94 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 231 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3355.54 |
| LogP ≤ 5 | 26.13 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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