methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate

C16H12BrClFN3O2 — CID 168800764

IUPACmethyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate
SMILES[2H]c1cc(Br)cc(Cl)c1Nc1c(C(=O)OC)cc2c(ncn2C)c1F
InChIInChI=1S/C16H12BrClFN3O2/c1-22-7-20-15-12(22)6-9(16(23)24-2)14(13(15)19)21-11-4-3-8(17)5-10(11)18/h3-7,21H,1-2H3/i4D
InChIKeyWXGUDZJZWDZKBV-QYKNYGDISA-N
MW413.65 g/mol
LogP4.66
Rot. Bonds3

About methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate

methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate (PubChem CID 168800764) has the molecular formula C16H12BrClFN3O2 and a molecular weight of 413.65 g/mol. Its IUPAC name is methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate
PubChem CID168800764
Molecular FormulaC16H12BrClFN3O2
Molecular Weight413.65 g/mol
Exact Mass411.98
IUPAC Namemethyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate
SMILES[2H]c1cc(Br)cc(Cl)c1Nc1c(C(=O)OC)cc2c(ncn2C)c1F
InChIInChI=1S/C16H12BrClFN3O2/c1-22-7-20-15-12(22)6-9(16(23)24-2)14(13(15)19)21-11-4-3-8(17)5-10(11)18/h3-7,21H,1-2H3/i4D
InChIKeyWXGUDZJZWDZKBV-QYKNYGDISA-N
XLogP4.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde
CID 21114207
6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid
CID 141164513
6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
CID 25224674
methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate
CID 129042125
6-(2,4-dichloroanilino)-7-fluoro-N-(2-hydroxyethyl)-3-methylbenzimidazole-5-carboxamide
CID 175678814
6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane
CID 143014359
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 11466009
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
CID 142808181
CID 142808181

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate (CID 168800764) is methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate is [2H]c1cc(Br)cc(Cl)c1Nc1c(C(=O)OC)cc2c(ncn2C)c1F.
What is the InChIKey of methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate?
The InChIKey is WXGUDZJZWDZKBV-QYKNYGDISA-N. The full InChI is InChI=1S/C16H12BrClFN3O2/c1-22-7-20-15-12(22)6-9(16(23)24-2)14(13(15)19)21-11-4-3-8(17)5-10(11)18/h3-7,21H,1-2H3/i4D.
What are the key properties of methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate?
methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate has a molecular weight of 413.65 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 168800764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).