5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid

C20H24N4O3 — CID 110120519

IUPAC5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)C(=O)N1CCC(Cc2cncc(-c3cncc(C(=O)O)c3)n2)C1
InChIInChI=1S/C20H24N4O3/c1-20(2,3)19(27)24-5-4-13(12-24)6-16-10-22-11-17(23-16)14-7-15(18(25)26)9-21-8-14/h7-11,13H,4-6,12H2,1-3H3,(H,25,26)
InChIKeyAJIWBDOVABGYBY-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.67
Rot. Bonds4

About 5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid

5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid (PubChem CID 110120519) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
PubChem CID110120519
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)C(=O)N1CCC(Cc2cncc(-c3cncc(C(=O)O)c3)n2)C1
InChIInChI=1S/C20H24N4O3/c1-20(2,3)19(27)24-5-4-13(12-24)6-16-10-22-11-17(23-16)14-7-15(18(25)26)9-21-8-14/h7-11,13H,4-6,12H2,1-3H3,(H,25,26)
InChIKeyAJIWBDOVABGYBY-UHFFFAOYSA-N
XLogP2.67
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 110120451
5-[6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 125011214
5-[5-[[(3R)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 125026683
2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 124995802
2,2-dimethyl-1-[3-[[6-(4-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 110131734
3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124961442
2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one
CID 125016939
5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110120505
1-[4-[(6-phenylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 95820935
3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid
CID 175660541
5-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110120453
1-[3-[(6-phenylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 110255816

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid (CID 110120519) is 5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid is CC(C)(C)C(=O)N1CCC(Cc2cncc(-c3cncc(C(=O)O)c3)n2)C1.
What is the InChIKey of 5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid?
The InChIKey is AJIWBDOVABGYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-20(2,3)19(27)24-5-4-13(12-24)6-16-10-22-11-17(23-16)14-7-15(18(25)26)9-21-8-14/h7-11,13H,4-6,12H2,1-3H3,(H,25,26).
What are the key properties of 5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid?
5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid has a molecular weight of 368.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110120519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).