ChemFOnt: Showing chemical card for 4-Fluoro-1-[2-[(4-methyl-1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile (CFc000237527)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:57 UTC

Chemfont ID

CFc000237527

Molecule Identification

Common Name

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

Definition

4-fluoro-1-{2-[(1-methanesulfonyl-4-methylpiperidin-4-yl)amino]acetyl}pyrrolidine-2-carbonitrile belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on 4-fluoro-1-{2-[(1-methanesulfonyl-4-methylpiperidin-4-yl)amino]acetyl}pyrrolidine-2-carbonitrile.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Fluoro-1-{2-[(1-methanesulphonyl-4-methylpiperidin-4-yl)amino]acetyl}pyrrolidine-2-carbonitrile	Generator
4-Fluoro-1-[2-[(4-methyl-1-methylsulphonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile	Generator

Chemical Formula

C₁₄H₂₃FN₄O₃S

Average Molecular Weight

346.42

Monoisotopic Molecular Weight

346.147489954

IUPAC Name

4-fluoro-1-{2-[(1-methanesulfonyl-4-methylpiperidin-4-yl)amino]acetyl}pyrrolidine-2-carbonitrile

Traditional Name

4-fluoro-1-{2-[(1-methanesulfonyl-4-methylpiperidin-4-yl)amino]acetyl}pyrrolidine-2-carbonitrile

CAS Registry Number

Not Available

SMILES

CC1(CCN(CC1)S(C)(=O)=O)NCC(=O)N1CC(F)CC1C#N

InChI Identifier

InChI=1S/C14H23FN4O3S/c1-14(3-5-18(6-4-14)23(2,21)22)17-9-13(20)19-10-11(15)7-12(19)8-16/h11-12,17H,3-7,9-10H2,1-2H3

InChI Key

ZPUILNOHDOBYOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
N-acylpyrrolidine
4-aminopiperidine
Piperidine
Organosulfonic acid amide
Organic sulfonic acid amide
Pyrrolidine
Organic sulfonic acid or derivatives
Tertiary carboxylic acid amide
Sulfonyl
Organosulfonic acid or derivatives
Carboxamide group
Secondary aliphatic amine
Carbonitrile
Nitrile
Azacycle
Secondary amine
Organoheterocyclic compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Organic oxide
Cyanide
Carbonyl group
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.53 g/L	ALOGPS
logP	-0.66	ALOGPS
logP	-2.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	9.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.51 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	82.33 m³·mol⁻¹	ChemAxon
Polarizability	34.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0258003

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8491088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10315623

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Fluoro-1-[2-[(4-methyl-1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile (CFc000237527)

MOL for CFc000237527 (4-Fluoro-1-[2-[(4-methyl-1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile)

3D MOL for CFc000237527 (4-Fluoro-1-[2-[(4-methyl-1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile)

3D SDF for CFc000237527 (4-Fluoro-1-[2-[(4-methyl-1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile)

3D-SDF for CFc000237527 (4-Fluoro-1-[2-[(4-methyl-1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile)

PDB for CFc000237527 (4-Fluoro-1-[2-[(4-methyl-1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile)

3D PDB for CFc000237527 (4-Fluoro-1-[2-[(4-methyl-1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile)

SMILES for CFc000237527 (4-Fluoro-1-[2-[(4-methyl-1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile)

INCHI for CFc000237527 (4-Fluoro-1-[2-[(4-methyl-1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile)

Structure for CFc000237527 (4-Fluoro-1-[2-[(4-methyl-1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile)

3D Structure for CFc000237527 (4-Fluoro-1-[2-[(4-methyl-1-methylsulfonylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile)