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

C18H21N3O4S — CID 110120468

IUPAC5-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCC(Cc2cccnc2-c2cncc(C(=O)O)c2)CC1
InChIInChI=1S/C18H21N3O4S/c1-26(24,25)21-7-4-13(5-8-21)9-14-3-2-6-20-17(14)15-10-16(18(22)23)12-19-11-15/h2-3,6,10-13H,4-5,7-9H2,1H3,(H,22,23)
InChIKeyRCTGBOFJJPCRLU-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.06
Rot. Bonds5

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

5-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 110120468) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid
PubChem CID110120468
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name5-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCC(Cc2cccnc2-c2cncc(C(=O)O)c2)CC1
InChIInChI=1S/C18H21N3O4S/c1-26(24,25)21-7-4-13(5-8-21)9-14-3-2-6-20-17(14)15-10-16(18(22)23)12-19-11-15/h2-3,6,10-13H,4-5,7-9H2,1H3,(H,22,23)
InChIKeyRCTGBOFJJPCRLU-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid (CID 110120468) is 5-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid is CS(=O)(=O)N1CCC(Cc2cccnc2-c2cncc(C(=O)O)c2)CC1.
What is the InChIKey of 5-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is RCTGBOFJJPCRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-26(24,25)21-7-4-13(5-8-21)9-14-3-2-6-20-17(14)15-10-16(18(22)23)12-19-11-15/h2-3,6,10-13H,4-5,7-9H2,1H3,(H,22,23).
What are the key properties of 5-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid?
5-[3-[(1-methylsulfonylpiperidin-4-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-[3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110120468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).