C79H80Cl4F7N21O13 — CID 158003584
3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride (PubChem CID 158003584) has the molecular formula C79H80Cl4F7N21O13 and a molecular weight of 1806.44 g/mol. Its IUPAC name is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride.
| Compound Name | 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride |
|---|---|
| PubChem CID | 158003584 |
| Molecular Formula | C79H80Cl4F7N21O13 |
| Molecular Weight | 1806.44 g/mol |
| Exact Mass | 1803.49 |
| IUPAC Name | 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride |
| SMILES | Cl.FC1(F)CCCNC1.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)O)cc12.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.[N-]=[N+]=NC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1 |
| InChI | InChI=1S/C28H29ClF3N7O4.C23H20ClFN8O4.C23H21ClFN5O5.C5H9F2N.ClH/c29-20-4-1-3-16(24(20)30)12-34-22(40)13-38(18-6-7-18)23(41)14-39-21-8-5-17(11-19(21)25(36-39)26(33)42)35-27(43)37-10-2-9-28(31,32)15-37;24-16-3-1-2-13(20(16)25)9-28-18(34)10-32(14-5-6-14)19(35)11-33-17-7-4-12(23(37)29-31-27)8-15(17)21(30-33)22(26)36;24-16-3-1-2-13(20(16)25)9-27-18(31)10-29(14-5-6-14)19(32)11-30-17-7-4-12(23(34)35)8-15(17)21(28-30)22(26)33;6-5(7)2-1-3-8-4-5;/h1,3-5,8,11,18H,2,6-7,9-10,12-15H2,(H2,33,42)(H,34,40)(H,35,43);1-4,7-8,14H,5-6,9-11H2,(H2,26,36)(H,28,34);1-4,7-8,14H,5-6,9-11H2,(H2,26,33)(H,27,31)(H,34,35);8H,1-4H2;1H |
| InChIKey | IFZSPGVYQIJCKG-UHFFFAOYSA-N |
| XLogP | 9.54 |
| TPSA | 478.46 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 124 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1806.44 |
| LogP ≤ 5 | 9.54 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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