C133H130BrCl5F5N31O18 — CID 158973818
3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[1-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 158973818) has the molecular formula C133H130BrCl5F5N31O18 and a molecular weight of 2802.86 g/mol. Its IUPAC name is 3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[1-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide.
| Compound Name | 3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[1-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide |
|---|---|
| PubChem CID | 158973818 |
| Molecular Formula | C133H130BrCl5F5N31O18 |
| Molecular Weight | 2802.86 g/mol |
| Exact Mass | 2797.78 |
| IUPAC Name | 3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[1-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide |
| SMILES | CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21.CCCC[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1F.NC(=O)c1nn(CC(=O)NC2(C(=O)NCc3cccc(Cl)c3F)CCCC2)c2ccccc12.NC(=O)c1nn(CC(=O)NCC(=O)NCc2cccc(Cl)c2F)c2ccccc12.NC(=O)c1nn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(Cl)c2F)c2ccccc12.NC(=O)n1cc(NC(=O)N(CC(=O)Nc2cccc(Br)n2)C2CC2)c2ccccc21 |
| InChI | InChI=1S/C26H23ClFN5O3.C23H23ClFN5O3.C23H25ClFN5O3.C22H23ClFN5O3.C20H19BrN6O3.C19H17ClFN5O3/c27-19-11-6-9-17(23(19)28)14-30-26(36)20(13-16-7-2-1-3-8-16)31-22(34)15-33-21-12-5-4-10-18(21)24(32-33)25(29)35;24-16-8-5-6-14(19(16)25)12-27-22(33)23(10-3-4-11-23)28-18(31)13-30-17-9-2-1-7-15(17)20(29-30)21(26)32;1-2-3-10-17(23(33)27-12-14-7-6-9-16(24)20(14)25)28-19(31)13-30-18-11-5-4-8-15(18)21(29-30)22(26)32;1-13(2)28(11-18(30)26-10-14-6-5-8-16(23)20(14)24)19(31)12-29-17-9-4-3-7-15(17)21(27-29)22(25)32;21-16-6-3-7-17(24-16)25-18(28)11-26(12-8-9-12)20(30)23-14-10-27(19(22)29)15-5-2-1-4-13(14)15;20-13-6-3-4-11(17(13)21)8-23-15(27)9-24-16(28)10-26-14-7-2-1-5-12(14)18(25-26)19(22)29/h1-12,20H,13-15H2,(H2,29,35)(H,30,36)(H,31,34);1-2,5-9H,3-4,10-13H2,(H2,26,32)(H,27,33)(H,28,31);4-9,11,17H,2-3,10,12-13H2,1H3,(H2,26,32)(H,27,33)(H,28,31);3-9,13H,10-12H2,1-2H3,(H2,25,32)(H,26,30);1-7,10,12H,8-9,11H2,(H2,22,29)(H,23,30)(H,24,25,28);1-7H,8-10H2,(H2,22,29)(H,23,27)(H,24,28)/t20-;;17-;;;/m0.0.../s1 |
| InChIKey | JODDXQCYWJAVBY-XZWXYSAFSA-N |
| XLogP | 15.77 |
| TPSA | 709.11 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 193 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2802.86 |
| LogP ≤ 5 | 15.77 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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