4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile

C13H21FN4O3S — CID 10471955

IUPAC4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCS(=O)(=O)N1CCC(NCC(=O)N2CC(F)CC2C#N)CC1
InChIInChI=1S/C13H21FN4O3S/c1-22(20,21)17-4-2-11(3-5-17)16-8-13(19)18-9-10(14)6-12(18)7-15/h10-12,16H,2-6,8-9H2,1H3
InChIKeyOPWIERIGVLRKHT-UHFFFAOYSA-N
MW332.40 g/mol
LogP-0.54
Rot. Bonds4

About 4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile

4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10471955) has the molecular formula C13H21FN4O3S and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID10471955
Molecular FormulaC13H21FN4O3S
Molecular Weight332.40 g/mol
Exact Mass332.13
IUPAC Name4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCS(=O)(=O)N1CCC(NCC(=O)N2CC(F)CC2C#N)CC1
InChIInChI=1S/C13H21FN4O3S/c1-22(20,21)17-4-2-11(3-5-17)16-8-13(19)18-9-10(14)6-12(18)7-15/h10-12,16H,2-6,8-9H2,1H3
InChIKeyOPWIERIGVLRKHT-UHFFFAOYSA-N
XLogP-0.54
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-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 4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile (CID 10471955) is 4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile is CS(=O)(=O)N1CCC(NCC(=O)N2CC(F)CC2C#N)CC1.
What is the InChIKey of 4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is OPWIERIGVLRKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O3S/c1-22(20,21)17-4-2-11(3-5-17)16-8-13(19)18-9-10(14)6-12(18)7-15/h10-12,16H,2-6,8-9H2,1H3.
What are the key properties of 4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 332.40 g/mol, XLogP of -0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[2-[(1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10471955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).