4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile

C29H30FN3O2 — CID 135339654

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)CCc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C29H30FN3O2/c1-29(2,35)13-11-19-3-5-20(6-4-19)25-10-9-22(28(34)33-14-12-24(32)18-33)15-26(25)21-7-8-23(17-31)27(30)16-21/h3-10,15-16,24,35H,11-14,18,32H2,1-2H3/t24-/m0/s1
InChIKeyQXTGHZRZWMBOMD-DEOSSOPVSA-N
MW471.58 g/mol
LogP4.91
Rot. Bonds6

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339654) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile
PubChem CID135339654
Molecular FormulaC29H30FN3O2
Molecular Weight471.58 g/mol
Exact Mass471.23
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)CCc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C29H30FN3O2/c1-29(2,35)13-11-19-3-5-20(6-4-19)25-10-9-22(28(34)33-14-12-24(32)18-33)15-26(25)21-7-8-23(17-31)27(30)16-21/h3-10,15-16,24,35H,11-14,18,32H2,1-2H3/t24-/m0/s1
InChIKeyQXTGHZRZWMBOMD-DEOSSOPVSA-N
XLogP4.91
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile 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-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile (CID 135339654) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile is CC(C)(O)CCc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2-c2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is QXTGHZRZWMBOMD-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-29(2,35)13-11-19-3-5-20(6-4-19)25-10-9-22(28(34)33-14-12-24(32)18-33)15-26(25)21-7-8-23(17-31)27(30)16-21/h3-10,15-16,24,35H,11-14,18,32H2,1-2H3/t24-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 471.58 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).