2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C20H18BrFN2O3 — CID 175389185

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCc1cc(C(=O)O)cc2c1nc(Cc1ccc(Br)cc1F)n2C[C@@H]1CCO1
InChIInChI=1S/C20H18BrFN2O3/c1-11-6-13(20(25)26)7-17-19(11)23-18(24(17)10-15-4-5-27-15)8-12-2-3-14(21)9-16(12)22/h2-3,6-7,9,15H,4-5,8,10H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyKTDLSMTYOFAEHK-HNNXBMFYSA-N
MW433.28 g/mol
LogP4.32
Rot. Bonds5

About 2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 175389185) has the molecular formula C20H18BrFN2O3 and a molecular weight of 433.28 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID175389185
Molecular FormulaC20H18BrFN2O3
Molecular Weight433.28 g/mol
Exact Mass432.05
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCc1cc(C(=O)O)cc2c1nc(Cc1ccc(Br)cc1F)n2C[C@@H]1CCO1
InChIInChI=1S/C20H18BrFN2O3/c1-11-6-13(20(25)26)7-17-19(11)23-18(24(17)10-15-4-5-27-15)8-12-2-3-14(21)9-16(12)22/h2-3,6-7,9,15H,4-5,8,10H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyKTDLSMTYOFAEHK-HNNXBMFYSA-N
XLogP4.32
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid 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

methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 167137489
2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170070598
7-fluoro-2-[[4-[5-fluoro-2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170083075
2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 156731526
2-[[2-fluoro-4-[6-[(2-methyl-1,3-benzoxazol-7-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 177129208
ethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 166089267
2-[[4-[3-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166087966
2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166087706
2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524329
2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170070567
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5-methyl-6-oxopyridazin-1-yl]methyl]-7-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175246821
2-[[4-[6-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166087893

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 175389185) is 2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is Cc1cc(C(=O)O)cc2c1nc(Cc1ccc(Br)cc1F)n2C[C@@H]1CCO1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is KTDLSMTYOFAEHK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18BrFN2O3/c1-11-6-13(20(25)26)7-17-19(11)23-18(24(17)10-15-4-5-27-15)8-12-2-3-14(21)9-16(12)22/h2-3,6-7,9,15H,4-5,8,10H2,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 433.28 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175389185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).