sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate

C32H23Br2Cl2F2IN5NaO4 — CID 161225692

IUPACsodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(ncn2C)c(F)c1N.Clc1cc(Br)ccc1I.Cn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)[O-])cc21.[Na+]
InChIInChI=1S/C16H11BrClFN2O2.C10H10FN3O2.C6H3BrClI.Na/c1-21-7-20-15-13(21)6-11(16(22)23)10(14(15)19)4-8-2-3-9(17)5-12(8)18;1-14-4-13-9-6(14)3-5(10(15)16-2)8(12)7(9)11;7-4-1-2-6(9)5(8)3-4;/h2-3,5-7H,4H2,1H3,(H,22,23);3-4H,12H2,1-2H3;1-3H;/q;;;+1/p-1
InChIKeyUYBYBDHDGBUWMZ-UHFFFAOYSA-M
MW960.17 g/mol
LogP4.87
Rot. Bonds4

About sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate

sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate (PubChem CID 161225692) has the molecular formula C32H23Br2Cl2F2IN5NaO4 and a molecular weight of 960.17 g/mol. Its IUPAC name is sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namesodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate
PubChem CID161225692
Molecular FormulaC32H23Br2Cl2F2IN5NaO4
Molecular Weight960.17 g/mol
Exact Mass956.84
IUPAC Namesodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(ncn2C)c(F)c1N.Clc1cc(Br)ccc1I.Cn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)[O-])cc21.[Na+]
InChIInChI=1S/C16H11BrClFN2O2.C10H10FN3O2.C6H3BrClI.Na/c1-21-7-20-15-13(21)6-11(16(22)23)10(14(15)19)4-8-2-3-9(17)5-12(8)18;1-14-4-13-9-6(14)3-5(10(15)16-2)8(12)7(9)11;7-4-1-2-6(9)5(8)3-4;/h2-3,5-7H,4H2,1H3,(H,22,23);3-4H,12H2,1-2H3;1-3H;/q;;;+1/p-1
InChIKeyUYBYBDHDGBUWMZ-UHFFFAOYSA-M
XLogP4.87
TPSA128.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500960.17
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate;4-bromo-2-chloro-1-iodobenzene;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 160696174
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone
CID 58324300
6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 58324337
potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate
CID 158515896
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone
CID 58324213
6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
CID 148792265
methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 168800764
methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3-methylbenzimidazole-5-carboxylate
CID 68817358
1-(6-amino-7-fluoro-3-methylbenzimidazol-5-yl)ethanone
CID 89387906
6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid
CID 141164513
2-amino-1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;5-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine;6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;methyl 6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylate
CID 158206967
methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
CID 69087613

Frequently Asked Questions

What is the IUPAC name of sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate?
The IUPAC name of sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate (CID 161225692) is sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate?
The canonical SMILES for sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate is COC(=O)c1cc2c(ncn2C)c(F)c1N.Clc1cc(Br)ccc1I.Cn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)[O-])cc21.[Na+].
What is the InChIKey of sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate?
The InChIKey is UYBYBDHDGBUWMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11BrClFN2O2.C10H10FN3O2.C6H3BrClI.Na/c1-21-7-20-15-13(21)6-11(16(22)23)10(14(15)19)4-8-2-3-9(17)5-12(8)18;1-14-4-13-9-6(14)3-5(10(15)16-2)8(12)7(9)11;7-4-1-2-6(9)5(8)3-4;/h2-3,5-7H,4H2,1H3,(H,22,23);3-4H,12H2,1-2H3;1-3H;/q;;;+1/p-1.
What are the key properties of sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate?
sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate has a molecular weight of 960.17 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 161225692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).