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

C29H29FN4O3 — CID 86268687

IUPAC2-[[1-[(4-cyanophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc2ccc(OCc3ncc(C)cc3F)cc2n1Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C29H29FN4O3/c1-4-29(5-2,28(35)36)14-27-33-24-11-10-22(37-18-25-23(30)12-19(3)16-32-25)13-26(24)34(27)17-21-8-6-20(15-31)7-9-21/h6-13,16H,4-5,14,17-18H2,1-3H3,(H,35,36)
InChIKeyIPZFYIPIYAHUMX-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.81
Rot. Bonds10

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

2-[[1-[(4-cyanophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid (PubChem CID 86268687) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[[1-[(4-cyanophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[(4-cyanophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid
PubChem CID86268687
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Name2-[[1-[(4-cyanophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc2ccc(OCc3ncc(C)cc3F)cc2n1Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C29H29FN4O3/c1-4-29(5-2,28(35)36)14-27-33-24-11-10-22(37-18-25-23(30)12-19(3)16-32-25)13-26(24)34(27)17-21-8-6-20(15-31)7-9-21/h6-13,16H,4-5,14,17-18H2,1-3H3,(H,35,36)
InChIKeyIPZFYIPIYAHUMX-UHFFFAOYSA-N
XLogP5.81
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-cyanophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[1-[(4-cyanophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid (CID 86268687) is 2-[[1-[(4-cyanophenyl)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-cyanophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[1-[(4-cyanophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1nc2ccc(OCc3ncc(C)cc3F)cc2n1Cc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-[[1-[(4-cyanophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid?
The InChIKey is IPZFYIPIYAHUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-4-29(5-2,28(35)36)14-27-33-24-11-10-22(37-18-25-23(30)12-19(3)16-32-25)13-26(24)34(27)17-21-8-6-20(15-31)7-9-21/h6-13,16H,4-5,14,17-18H2,1-3H3,(H,35,36).
What are the key properties of 2-[[1-[(4-cyanophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid?
2-[[1-[(4-cyanophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid has a molecular weight of 500.57 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-cyanophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 86268687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).