3-[[5-[4-(5-cyano-1H-imidazol-2-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

C21H20N4O3 — CID 118030509

IUPAC3-[[5-[4-(5-cyano-1H-imidazol-2-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C#N)[nH]2)cc1
InChIInChI=1S/C21H20N4O3/c1-13-8-18(28-12-21(2,3)20(26)27)23-11-17(13)14-4-6-15(7-5-14)19-24-10-16(9-22)25-19/h4-8,10-11H,12H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyJTTNAWYPXABYPU-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.81
Rot. Bonds6

About 3-[[5-[4-(5-cyano-1H-imidazol-2-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

3-[[5-[4-(5-cyano-1H-imidazol-2-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 118030509) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[[5-[4-(5-cyano-1H-imidazol-2-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[4-(5-cyano-1H-imidazol-2-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID118030509
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name3-[[5-[4-(5-cyano-1H-imidazol-2-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C#N)[nH]2)cc1
InChIInChI=1S/C21H20N4O3/c1-13-8-18(28-12-21(2,3)20(26)27)23-11-17(13)14-4-6-15(7-5-14)19-24-10-16(9-22)25-19/h4-8,10-11H,12H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyJTTNAWYPXABYPU-UHFFFAOYSA-N
XLogP3.81
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(5-cyano-1H-imidazol-2-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[4-(5-cyano-1H-imidazol-2-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 118030509) is 3-[[5-[4-(5-cyano-1H-imidazol-2-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[5-[4-(5-cyano-1H-imidazol-2-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[4-(5-cyano-1H-imidazol-2-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C#N)[nH]2)cc1.
What is the InChIKey of 3-[[5-[4-(5-cyano-1H-imidazol-2-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is JTTNAWYPXABYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-8-18(28-12-21(2,3)20(26)27)23-11-17(13)14-4-6-15(7-5-14)19-24-10-16(9-22)25-19/h4-8,10-11H,12H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 3-[[5-[4-(5-cyano-1H-imidazol-2-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[4-(5-cyano-1H-imidazol-2-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 376.42 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(5-cyano-1H-imidazol-2-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118030509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).