5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid

C17H19N3O4S — CID 110112120

IUPAC5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCC(Cc2ccc(-c3cncc(C(=O)O)c3)nc2)C1
InChIInChI=1S/C17H19N3O4S/c1-25(23,24)20-5-4-13(11-20)6-12-2-3-16(19-8-12)14-7-15(17(21)22)10-18-9-14/h2-3,7-10,13H,4-6,11H2,1H3,(H,21,22)
InChIKeyLQUWTFNSHTTWGQ-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.67
Rot. Bonds5

About 5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid

5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 110112120) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid
PubChem CID110112120
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCC(Cc2ccc(-c3cncc(C(=O)O)c3)nc2)C1
InChIInChI=1S/C17H19N3O4S/c1-25(23,24)20-5-4-13(11-20)6-12-2-3-16(19-8-12)14-7-15(17(21)22)10-18-9-14/h2-3,7-10,13H,4-6,11H2,1H3,(H,21,22)
InChIKeyLQUWTFNSHTTWGQ-UHFFFAOYSA-N
XLogP1.67
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124939693
3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 110112138
5-[5-[[(3R)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 125026683
5-[5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 125013141
5-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 110120467
3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124984055
2-(2-ethylpyrazol-3-yl)-5-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyridine
CID 125022325
2-(2-ethylpyrazol-3-yl)-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 110102065
5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110133790
4-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124972485
3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 110269303
4-[5-[[(3R)-1-methylpiperidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124959685

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid (CID 110112120) is 5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid is CS(=O)(=O)N1CCC(Cc2ccc(-c3cncc(C(=O)O)c3)nc2)C1.
What is the InChIKey of 5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is LQUWTFNSHTTWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-25(23,24)20-5-4-13(11-20)6-12-2-3-16(19-8-12)14-7-15(17(21)22)10-18-9-14/h2-3,7-10,13H,4-6,11H2,1H3,(H,21,22).
What are the key properties of 5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid?
5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110112120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).