3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

C20H19N5O3 — CID 118030420

IUPAC3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C#N)[nH]2)nc1
InChIInChI=1S/C20H19N5O3/c1-12-6-17(28-11-20(2,3)19(26)27)23-10-15(12)13-4-5-16(22-8-13)18-24-9-14(7-21)25-18/h4-6,8-10H,11H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyGKDMYPFHBKLRKT-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.20
Rot. Bonds6

About 3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 118030420) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID118030420
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C#N)[nH]2)nc1
InChIInChI=1S/C20H19N5O3/c1-12-6-17(28-11-20(2,3)19(26)27)23-10-15(12)13-4-5-16(22-8-13)18-24-9-14(7-21)25-18/h4-6,8-10H,11H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyGKDMYPFHBKLRKT-UHFFFAOYSA-N
XLogP3.20
TPSA124.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 118030420) is 3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C#N)[nH]2)nc1.
What is the InChIKey of 3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is GKDMYPFHBKLRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-12-6-17(28-11-20(2,3)19(26)27)23-10-15(12)13-4-5-16(22-8-13)18-24-9-14(7-21)25-18/h4-6,8-10H,11H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 377.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118030420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).