2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid

C18H18BrN3O3 — CID 178013353

IUPAC2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid
SMILESC[C@@H](Oc1cc(Br)cc2ncn(C(C)(C)C(=O)O)c12)c1ccccn1
InChIInChI=1S/C18H18BrN3O3/c1-11(13-6-4-5-7-20-13)25-15-9-12(19)8-14-16(15)22(10-21-14)18(2,3)17(23)24/h4-11H,1-3H3,(H,23,24)/t11-/m1/s1
InChIKeyWUMRUDKXNCGJHR-LLVKDONJSA-N
MW404.26 g/mol
LogP4.15
Rot. Bonds5

About 2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid

2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid (PubChem CID 178013353) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is 2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid
PubChem CID178013353
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid
SMILESC[C@@H](Oc1cc(Br)cc2ncn(C(C)(C)C(=O)O)c12)c1ccccn1
InChIInChI=1S/C18H18BrN3O3/c1-11(13-6-4-5-7-20-13)25-15-9-12(19)8-14-16(15)22(10-21-14)18(2,3)17(23)24/h4-11H,1-3H3,(H,23,24)/t11-/m1/s1
InChIKeyWUMRUDKXNCGJHR-LLVKDONJSA-N
XLogP4.15
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-1-methyl-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole
CID 178013675
3-methoxy-4-(1-pyridin-2-ylethoxy)benzoic acid
CID 117053449
6-bromo-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 164920773
2-[(1R)-1-phenoxyethyl]pyridine
CID 15893448
2-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 82235137
7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole
CID 178013557
2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid
CID 67482672
1-[3-(1-pyridin-2-ylethoxy)phenyl]ethanone
CID 82037403
1-pyridin-2-ylethyl propanoate
CID 141268318
[(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate
CID 95908461
1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 178013666
2,4-dipyridin-2-ylpentan-3-one
CID 141048798

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid (CID 178013353) is 2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid is C[C@@H](Oc1cc(Br)cc2ncn(C(C)(C)C(=O)O)c12)c1ccccn1.
What is the InChIKey of 2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid?
The InChIKey is WUMRUDKXNCGJHR-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-11(13-6-4-5-7-20-13)25-15-9-12(19)8-14-16(15)22(10-21-14)18(2,3)17(23)24/h4-11H,1-3H3,(H,23,24)/t11-/m1/s1.
What are the key properties of 2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid?
2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid has a molecular weight of 404.26 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 178013353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).