methyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C31H25BrF2N4O4 — CID 177254956

IUPACmethyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(Br)cn5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C31H25BrF2N4O4/c1-40-31(39)18-5-8-27-28(12-18)38(16-22-9-10-41-22)29(36-27)13-19-11-25(34)23(14-24(19)33)26-3-2-4-30(37-26)42-17-21-7-6-20(32)15-35-21/h2-8,11-12,14-15,22H,9-10,13,16-17H2,1H3/t22-/m0/s1
InChIKeyHGALJMBJXGDKBH-QFIPXVFZSA-N
MW635.47 g/mol
LogP6.28
Rot. Bonds9

About methyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 177254956) has the molecular formula C31H25BrF2N4O4 and a molecular weight of 635.47 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID177254956
Molecular FormulaC31H25BrF2N4O4
Molecular Weight635.47 g/mol
Exact Mass634.10
IUPAC Namemethyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(Br)cn5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C31H25BrF2N4O4/c1-40-31(39)18-5-8-27-28(12-18)38(16-22-9-10-41-22)29(36-27)13-19-11-25(34)23(14-24(19)33)26-3-2-4-30(37-26)42-17-21-7-6-20(32)15-35-21/h2-8,11-12,14-15,22H,9-10,13,16-17H2,1H3/t22-/m0/s1
InChIKeyHGALJMBJXGDKBH-QFIPXVFZSA-N
XLogP6.28
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.47
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-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

methyl 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-iodophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175524420
methyl 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175524654
methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 159306438
2-[[2,5-difluoro-4-[6-[(5-methoxy-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524730
2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524284
2-[[2,5-difluoro-4-[6-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524798
2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524410
2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)furan-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524444
2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166088620
methyl 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 155203078
2-[[4-[6-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524640
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155190764

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 177254956) is methyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(Br)cn5)n4)cc3F)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is HGALJMBJXGDKBH-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H25BrF2N4O4/c1-40-31(39)18-5-8-27-28(12-18)38(16-22-9-10-41-22)29(36-27)13-19-11-25(34)23(14-24(19)33)26-3-2-4-30(37-26)42-17-21-7-6-20(32)15-35-21/h2-8,11-12,14-15,22H,9-10,13,16-17H2,1H3/t22-/m0/s1.
What are the key properties of methyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 635.47 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[6-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 177254956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).