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

C31H22Br2Cl2F2IN6NaO4 — CID 160696174

IUPACsodium;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
SMILESCOC(=O)c1cc2c(ncn2C)c(F)c1N.Clc1cc(Br)ccc1I.Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)[O-])cc21.[Na+]
InChIInChI=1S/C15H10BrClFN3O2.C10H10FN3O2.C6H3BrClI.Na/c1-21-6-19-14-11(21)5-8(15(22)23)13(12(14)18)20-10-3-2-7(16)4-9(10)17;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;/h2-6,20H,1H3,(H,22,23);3-4H,12H2,1-2H3;1-3H;/q;;;+1/p-1
InChIKeyRQAITVVJPKVRRX-UHFFFAOYSA-M
MW961.16 g/mol
LogP5.03
Rot. Bonds4

About 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

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 (PubChem CID 160696174) has the molecular formula C31H22Br2Cl2F2IN6NaO4 and a molecular weight of 961.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID160696174
Molecular FormulaC31H22Br2Cl2F2IN6NaO4
Molecular Weight961.16 g/mol
Exact Mass957.84
IUPAC Namesodium;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
SMILESCOC(=O)c1cc2c(ncn2C)c(F)c1N.Clc1cc(Br)ccc1I.Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)[O-])cc21.[Na+]
InChIInChI=1S/C15H10BrClFN3O2.C10H10FN3O2.C6H3BrClI.Na/c1-21-6-19-14-11(21)5-8(15(22)23)13(12(14)18)20-10-3-2-7(16)4-9(10)17;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;/h2-6,20H,1H3,(H,22,23);3-4H,12H2,1-2H3;1-3H;/q;;;+1/p-1
InChIKeyRQAITVVJPKVRRX-UHFFFAOYSA-M
XLogP5.03
TPSA140.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.16
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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;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 with MolForge

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Related Compounds

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
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
methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
CID 69087613
6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde
CID 21114207
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 11466009
6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
CID 25224674
6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane
CID 143014359
CID 142808181
CID 142808181
6-(2,4-dichloroanilino)-7-fluoro-N-(2-hydroxyethyl)-3-methylbenzimidazole-5-carboxamide
CID 175678814
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
CID 59792638
6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid
CID 141164513

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc2c(ncn2C)c(F)c1N.Clc1cc(Br)ccc1I.Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)[O-])cc21.[Na+].
What is the InChIKey of 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?
The InChIKey is RQAITVVJPKVRRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10BrClFN3O2.C10H10FN3O2.C6H3BrClI.Na/c1-21-6-19-14-11(21)5-8(15(22)23)13(12(14)18)20-10-3-2-7(16)4-9(10)17;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;/h2-6,20H,1H3,(H,22,23);3-4H,12H2,1-2H3;1-3H;/q;;;+1/p-1.
What are the key properties of 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?
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 has a molecular weight of 961.16 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160696174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).