2-[[1-[(4-bromophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid

C28H29BrFN3O3 — CID 86268686

IUPAC2-[[1-[(4-bromophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc2ccc(OCc3ncc(C)cc3F)cc2n1Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C28H29BrFN3O3/c1-4-28(5-2,27(34)35)14-26-32-23-11-10-21(36-17-24-22(30)12-18(3)15-31-24)13-25(23)33(26)16-19-6-8-20(29)9-7-19/h6-13,15H,4-5,14,16-17H2,1-3H3,(H,34,35)
InChIKeyXDVSHTILARCDNQ-UHFFFAOYSA-N
MW554.46 g/mol
LogP6.70
Rot. Bonds10

About 2-[[1-[(4-bromophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid

2-[[1-[(4-bromophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid (PubChem CID 86268686) has the molecular formula C28H29BrFN3O3 and a molecular weight of 554.46 g/mol. Its IUPAC name is 2-[[1-[(4-bromophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[(4-bromophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid
PubChem CID86268686
Molecular FormulaC28H29BrFN3O3
Molecular Weight554.46 g/mol
Exact Mass553.14
IUPAC Name2-[[1-[(4-bromophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc2ccc(OCc3ncc(C)cc3F)cc2n1Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C28H29BrFN3O3/c1-4-28(5-2,27(34)35)14-26-32-23-11-10-21(36-17-24-22(30)12-18(3)15-31-24)13-25(23)33(26)16-19-6-8-20(29)9-7-19/h6-13,15H,4-5,14,16-17H2,1-3H3,(H,34,35)
InChIKeyXDVSHTILARCDNQ-UHFFFAOYSA-N
XLogP6.70
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-bromophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[1-[(4-bromophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid (CID 86268686) is 2-[[1-[(4-bromophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[1-[(4-bromophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[1-[(4-bromophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1nc2ccc(OCc3ncc(C)cc3F)cc2n1Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[[1-[(4-bromophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid?
The InChIKey is XDVSHTILARCDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrFN3O3/c1-4-28(5-2,27(34)35)14-26-32-23-11-10-21(36-17-24-22(30)12-18(3)15-31-24)13-25(23)33(26)16-19-6-8-20(29)9-7-19/h6-13,15H,4-5,14,16-17H2,1-3H3,(H,34,35).
What are the key properties of 2-[[1-[(4-bromophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid?
2-[[1-[(4-bromophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid has a molecular weight of 554.46 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-bromophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 86268686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).