2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate
C101H89ClF16N28O27 — CID 159984866
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(F)cc(N)c1N.COC(=O)c1cc(F)cc([N+](=O)[O-])c1N.COC(=O)c1cc(F)cc2[nH]c(Cl)nc12.COC(=O)c1cc(F)cc2[nH]c(N3CCNCC3)nc12.COC(=O)c1cc(F)cc2c1CC(=O)N2.NC(=O)c1cc(F)cc2[nH]c(N3CCN(c4ccncn4)CC3)nc12.NC(=O)c1cc(F)cc2[nH]c(N3CCNCC3)nc12.Nc1c(C(=O)O)cc(F)cc1[N+](=O)[O-].O=C(O)c1cc(F)cc([N+](=O)[O-])c1NC(=O)C(F)(F)F.O=C(O)c1cc(F)ccc1NC(=O)C(F)(F)F
InChIInChI=1S/C16H16FN7O.C13H15FN4O2.C12H14FN5O.C10H8FNO3.C9H6ClFN2O2.C9H4F4N2O5.C9H5F4NO3.C8H7FN2O4.C8H9FN2O2.C7H5FN2O4/c17-10-7-11(15(18)25)14-12(8-10)21-16(22-14)24-5-3-23(4-6-24)13-1-2-19-9-20-13;1-20-12(19)9-6-8(14)7-10-11(9)17-13(16-10)18-4-2-15-3-5-18;13-7-5-8(11(14)19)10-9(6-7)16-12(17-10)18-3-1-15-2-4-18;1-15-10(14)7-2-5(11)3-8-6(7)4-9(13)12-8;1-15-8(14)5-2-4(11)3-6-7(5)13-9(10)12-6;10-3-1-4(7(16)17)6(5(2-3)15(19)20)14-8(18)9(11,12)13;10-4-1-2-6(5(3-4)7(15)16)14-8(17)9(11,12)13;1-15-8(12)5-2-4(9)3-6(7(5)10)11(13)14;1-13-8(12)5-2-4(9)3-6(10)7(5)11;8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2,7-9H,3-6H2,(H2,18,25)(H,21,22);6-7,15H,2-5H2,1H3,(H,16,17);5-6,15H,1-4H2,(H2,14,19)(H,16,17);2-3H,4H2,1H3,(H,12,13);2-3H,1H3,(H,12,13);1-2H,(H,14,18)(H,16,17);1-3H,(H,14,17)(H,15,16);2-3H,10H2,1H3;2-3H,10-11H2,1H3;1-2H,9H2,(H,11,12)
InChIKeyOGEZPYJYXNIMEF-UHFFFAOYSA-N
MW2466.41 g/mol
LogP12.13
Rot. Bonds19
About 2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate
2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate (PubChem CID 159984866) has the molecular formula C101H89ClF16N28O27 and a molecular weight of 2466.41 g/mol. Its IUPAC name is 2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate.
Molecular Properties
| Compound Name | 2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate |
|---|---|
| PubChem CID | 159984866 |
| Molecular Formula | C101H89ClF16N28O27 |
| Molecular Weight | 2466.41 g/mol |
| Exact Mass | 2464.59 |
| IUPAC Name | 2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate |
| SMILES | COC(=O)c1cc(F)cc(N)c1N.COC(=O)c1cc(F)cc([N+](=O)[O-])c1N.COC(=O)c1cc(F)cc2[nH]c(Cl)nc12.COC(=O)c1cc(F)cc2[nH]c(N3CCNCC3)nc12.COC(=O)c1cc(F)cc2c1CC(=O)N2.NC(=O)c1cc(F)cc2[nH]c(N3CCN(c4ccncn4)CC3)nc12.NC(=O)c1cc(F)cc2[nH]c(N3CCNCC3)nc12.Nc1c(C(=O)O)cc(F)cc1[N+](=O)[O-].O=C(O)c1cc(F)cc([N+](=O)[O-])c1NC(=O)C(F)(F)F.O=C(O)c1cc(F)ccc1NC(=O)C(F)(F)F |
| InChI | InChI=1S/C16H16FN7O.C13H15FN4O2.C12H14FN5O.C10H8FNO3.C9H6ClFN2O2.C9H4F4N2O5.C9H5F4NO3.C8H7FN2O4.C8H9FN2O2.C7H5FN2O4/c17-10-7-11(15(18)25)14-12(8-10)21-16(22-14)24-5-3-23(4-6-24)13-1-2-19-9-20-13;1-20-12(19)9-6-8(14)7-10-11(9)17-13(16-10)18-4-2-15-3-5-18;13-7-5-8(11(14)19)10-9(6-7)16-12(17-10)18-3-1-15-2-4-18;1-15-10(14)7-2-5(11)3-8-6(7)4-9(13)12-8;1-15-8(14)5-2-4(11)3-6-7(5)13-9(10)12-6;10-3-1-4(7(16)17)6(5(2-3)15(19)20)14-8(18)9(11,12)13;10-4-1-2-6(5(3-4)7(15)16)14-8(17)9(11,12)13;1-15-8(12)5-2-4(9)3-6(7(5)10)11(13)14;1-13-8(12)5-2-4(9)3-6(10)7(5)11;8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2,7-9H,3-6H2,(H2,18,25)(H,21,22);6-7,15H,2-5H2,1H3,(H,16,17);5-6,15H,1-4H2,(H2,14,19)(H,16,17);2-3H,4H2,1H3,(H,12,13);2-3H,1H3,(H,12,13);1-2H,(H,14,18)(H,16,17);1-3H,(H,14,17)(H,15,16);2-3H,10H2,1H3;2-3H,10-11H2,1H3;1-2H,9H2,(H,11,12) |
| InChIKey | OGEZPYJYXNIMEF-UHFFFAOYSA-N |
| XLogP | 12.13 |
| TPSA | 827.90 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 173 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2466.41 |
| LogP ≤ 5 | 12.13 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 40 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate?
The IUPAC name of 2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate (CID 159984866) is 2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for 2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate?
The canonical SMILES for 2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate is COC(=O)c1cc(F)cc(N)c1N.COC(=O)c1cc(F)cc([N+](=O)[O-])c1N.COC(=O)c1cc(F)cc2[nH]c(Cl)nc12.COC(=O)c1cc(F)cc2[nH]c(N3CCNCC3)nc12.COC(=O)c1cc(F)cc2c1CC(=O)N2.NC(=O)c1cc(F)cc2[nH]c(N3CCN(c4ccncn4)CC3)nc12.NC(=O)c1cc(F)cc2[nH]c(N3CCNCC3)nc12.Nc1c(C(=O)O)cc(F)cc1[N+](=O)[O-].O=C(O)c1cc(F)cc([N+](=O)[O-])c1NC(=O)C(F)(F)F.O=C(O)c1cc(F)ccc1NC(=O)C(F)(F)F.
What is the InChIKey of 2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate?
The InChIKey is OGEZPYJYXNIMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN7O.C13H15FN4O2.C12H14FN5O.C10H8FNO3.C9H6ClFN2O2.C9H4F4N2O5.C9H5F4NO3.C8H7FN2O4.C8H9FN2O2.C7H5FN2O4/c17-10-7-11(15(18)25)14-12(8-10)21-16(22-14)24-5-3-23(4-6-24)13-1-2-19-9-20-13;1-20-12(19)9-6-8(14)7-10-11(9)17-13(16-10)18-4-2-15-3-5-18;13-7-5-8(11(14)19)10-9(6-7)16-12(17-10)18-3-1-15-2-4-18;1-15-10(14)7-2-5(11)3-8-6(7)4-9(13)12-8;1-15-8(14)5-2-4(11)3-6-7(5)13-9(10)12-6;10-3-1-4(7(16)17)6(5(2-3)15(19)20)14-8(18)9(11,12)13;10-4-1-2-6(5(3-4)7(15)16)14-8(17)9(11,12)13;1-15-8(12)5-2-4(9)3-6(7(5)10)11(13)14;1-13-8(12)5-2-4(9)3-6(10)7(5)11;8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2,7-9H,3-6H2,(H2,18,25)(H,21,22);6-7,15H,2-5H2,1H3,(H,16,17);5-6,15H,1-4H2,(H2,14,19)(H,16,17);2-3H,4H2,1H3,(H,12,13);2-3H,1H3,(H,12,13);1-2H,(H,14,18)(H,16,17);1-3H,(H,14,17)(H,15,16);2-3H,10H2,1H3;2-3H,10-11H2,1H3;1-2H,9H2,(H,11,12).
What are the key properties of 2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate?
2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate has a molecular weight of 2466.41 g/mol, XLogP of 12.13, 19 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-3-nitrobenzoic acid;5-fluoro-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxamide;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide;5-fluoro-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methyl 2-amino-5-fluoro-3-nitrobenzoate;methyl 2-chloro-6-fluoro-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-fluorobenzoate;methyl 6-fluoro-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 6-fluoro-2-piperazin-1-yl-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 159984866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159984866 — identifiers, structure, computed properties (public domain)
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