5-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid

C18H21N3O4S — CID 124987031

IUPAC5-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCC[C@@H](Cc2ccnc(-c3cncc(C(=O)O)c3)c2)C1
InChIInChI=1S/C18H21N3O4S/c1-26(24,25)21-6-2-3-14(12-21)7-13-4-5-20-17(8-13)15-9-16(18(22)23)11-19-10-15/h4-5,8-11,14H,2-3,6-7,12H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyOCUFKEANOMYVHX-AWEZNQCLSA-N
MW375.45 g/mol
LogP2.06
Rot. Bonds5

About 5-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid

5-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 124987031) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
PubChem CID124987031
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name5-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCC[C@@H](Cc2ccnc(-c3cncc(C(=O)O)c3)c2)C1
InChIInChI=1S/C18H21N3O4S/c1-26(24,25)21-6-2-3-14(12-21)7-13-4-5-20-17(8-13)15-9-16(18(22)23)11-19-10-15/h4-5,8-11,14H,2-3,6-7,12H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyOCUFKEANOMYVHX-AWEZNQCLSA-N
XLogP2.06
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,2'-Bipyridine)-5,5'-dicarboxylic acid
CID 192744
2,2'-Bipyridine-3,3'-dicarboxylic Acid
CID 681885
6-Phenylnicotinic acid
CID 120118
2,2'-Bipyridine-4-Carboxylic Acid
CID 9942424
(2,2'-Bipyridine)-5-carboxylic acid
CID 192752
2,2'-Bipyridine-4,5'-dicarboxylic acid
CID 60018837
2-Phenylnicotinic acid
CID 97489
6-(2-(Pyrrolidin-1-yl)ethyl)nicotinic acid
CID 2737255
2,2'-Bipyridine-4,4'-dicarboxylic acid
CID 688094
Evoninic acid
CID 592165
6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid
CID 6366685
2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid (CID 124987031) is 5-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid is CS(=O)(=O)N1CCC[C@@H](Cc2ccnc(-c3cncc(C(=O)O)c3)c2)C1.
What is the InChIKey of 5-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is OCUFKEANOMYVHX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-26(24,25)21-6-2-3-14(12-21)7-13-4-5-20-17(8-13)15-9-16(18(22)23)11-19-10-15/h4-5,8-11,14H,2-3,6-7,12H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of 5-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid?
5-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 124987031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).