2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile

C17H16FN3 — CID 67060424

IUPAC2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile
SMILESN#Cc1cc(-c2ccc(F)cc2)ccc1N1CC[C@H](N)C1
InChIInChI=1S/C17H16FN3/c18-15-4-1-12(2-5-15)13-3-6-17(14(9-13)10-19)21-8-7-16(20)11-21/h1-6,9,16H,7-8,11,20H2/t16-/m0/s1
InChIKeySBJJQTHYQXZKJQ-INIZCTEOSA-N
MW281.33 g/mol
LogP2.90
Rot. Bonds2

About 2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile

2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile (PubChem CID 67060424) has the molecular formula C17H16FN3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile.

Molecular Properties

Compound Name2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile
PubChem CID67060424
Molecular FormulaC17H16FN3
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile
SMILESN#Cc1cc(-c2ccc(F)cc2)ccc1N1CC[C@H](N)C1
InChIInChI=1S/C17H16FN3/c18-15-4-1-12(2-5-15)13-3-6-17(14(9-13)10-19)21-8-7-16(20)11-21/h1-6,9,16H,7-8,11,20H2/t16-/m0/s1
InChIKeySBJJQTHYQXZKJQ-INIZCTEOSA-N
XLogP2.90
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[(1-Benzylpiperidin-4-yl)amino]-6-fluorobenzonitrile
CID 2804378
6-(3-Cyano-5-fluorophenyl)-1,2-dihydro-2,2,4-trimethylquinoline
CID 9839013
1-{4'-Fluoro-[1,1'-biphenyl]-2-yl}piperazine
CID 23133427
(3aR,6aR)-4''-(5-Methyl-hexahydro-pyrrolo[3,4-b]pyrrol-1-yl)-biphenyl-3-carbonitrile
CID 24743542
(3aR,6aR)-4'-(Hexahydro-pyrrolo[3,4-b]pyrrol-1-yl)-biphenyl-4-carbonitrile
CID 44221502
(2-Benzyl-phenyl)-(2-pyrrolidin-1-yl-ethyl)-amine
CID 11437461
N',N'-dimethyl-N-[2-(3-methylphenyl)-1,2-dihydroquinolin-4-yl]ethane-1,2-diamine
CID 44421936
1-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperidine-4-carbonitrile
CID 137655692
(Z)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 957016
(Z)-2-phenyl-3-(4-piperazin-1-ylphenyl)prop-2-enenitrile
CID 57342539
US10513493, Example 1
CID 118290495
US11673883, Example 49
CID 132166539

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile?
The IUPAC name of 2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile (CID 67060424) is 2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile.
What is the SMILES notation for 2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile?
The canonical SMILES for 2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile is N#Cc1cc(-c2ccc(F)cc2)ccc1N1CC[C@H](N)C1.
What is the InChIKey of 2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile?
The InChIKey is SBJJQTHYQXZKJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16FN3/c18-15-4-1-12(2-5-15)13-3-6-17(14(9-13)10-19)21-8-7-16(20)11-21/h1-6,9,16H,7-8,11,20H2/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile?
2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile has a molecular weight of 281.33 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile is sourced from PubChem (CID 67060424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).