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

C17H20N4O4S — CID 110120467

IUPAC5-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCC(Cc2cnc(-c3cncc(C(=O)O)c3)cn2)CC1
InChIInChI=1S/C17H20N4O4S/c1-26(24,25)21-4-2-12(3-5-21)6-15-10-20-16(11-19-15)13-7-14(17(22)23)9-18-8-13/h7-12H,2-6H2,1H3,(H,22,23)
InChIKeyRBUHPHWYSFHYKI-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.45
Rot. Bonds5

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

5-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid (PubChem CID 110120467) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 5-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
PubChem CID110120467
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name5-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCC(Cc2cnc(-c3cncc(C(=O)O)c3)cn2)CC1
InChIInChI=1S/C17H20N4O4S/c1-26(24,25)21-4-2-12(3-5-21)6-15-10-20-16(11-19-15)13-7-14(17(22)23)9-18-8-13/h7-12H,2-6H2,1H3,(H,22,23)
InChIKeyRBUHPHWYSFHYKI-UHFFFAOYSA-N
XLogP1.45
TPSA113.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid (CID 110120467) is 5-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid is CS(=O)(=O)N1CCC(Cc2cnc(-c3cncc(C(=O)O)c3)cn2)CC1.
What is the InChIKey of 5-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid?
The InChIKey is RBUHPHWYSFHYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-26(24,25)21-4-2-12(3-5-21)6-15-10-20-16(11-19-15)13-7-14(17(22)23)9-18-8-13/h7-12H,2-6H2,1H3,(H,22,23).
What are the key properties of 5-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid?
5-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid has a molecular weight of 376.44 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110120467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).