5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile

C12H15N3O4S — CID 134378358

IUPAC5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile
SMILESCc1nc(C#N)ccc1S(=O)(=O)N1CC[C@](O)(CO)C1
InChIInChI=1S/C12H15N3O4S/c1-9-11(3-2-10(6-13)14-9)20(18,19)15-5-4-12(17,7-15)8-16/h2-3,16-17H,4-5,7-8H2,1H3/t12-/m1/s1
InChIKeyPMGCEZDHCDXPGV-GFCCVEGCSA-N
MW297.34 g/mol
LogP-0.62
Rot. Bonds3

About 5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile

5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile (PubChem CID 134378358) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile
PubChem CID134378358
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile
SMILESCc1nc(C#N)ccc1S(=O)(=O)N1CC[C@](O)(CO)C1
InChIInChI=1S/C12H15N3O4S/c1-9-11(3-2-10(6-13)14-9)20(18,19)15-5-4-12(17,7-15)8-16/h2-3,16-17H,4-5,7-8H2,1H3/t12-/m1/s1
InChIKeyPMGCEZDHCDXPGV-GFCCVEGCSA-N
XLogP-0.62
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile (CID 134378358) is 5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile is Cc1nc(C#N)ccc1S(=O)(=O)N1CC[C@](O)(CO)C1.
What is the InChIKey of 5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile?
The InChIKey is PMGCEZDHCDXPGV-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-9-11(3-2-10(6-13)14-9)20(18,19)15-5-4-12(17,7-15)8-16/h2-3,16-17H,4-5,7-8H2,1H3/t12-/m1/s1.
What are the key properties of 5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile?
5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile has a molecular weight of 297.34 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile is sourced from PubChem (CID 134378358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).