3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile

C21H22FN3O2 — CID 153386847

IUPAC3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
SMILESCc1cc(C(=O)CN2C3CCC2[C@H](O)C3)c(C)n1-c1ccc(C#N)cc1F
InChIInChI=1S/C21H22FN3O2/c1-12-7-16(21(27)11-24-15-4-6-19(24)20(26)9-15)13(2)25(12)18-5-3-14(10-23)8-17(18)22/h3,5,7-8,15,19-20,26H,4,6,9,11H2,1-2H3/t15?,19?,20-/m1/s1
InChIKeyHDMGJZIFQYXHLE-RGKRWLCDSA-N
MW367.42 g/mol
LogP2.89
Rot. Bonds4

About 3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile

3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile (PubChem CID 153386847) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
PubChem CID153386847
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
SMILESCc1cc(C(=O)CN2C3CCC2[C@H](O)C3)c(C)n1-c1ccc(C#N)cc1F
InChIInChI=1S/C21H22FN3O2/c1-12-7-16(21(27)11-24-15-4-6-19(24)20(26)9-15)13(2)25(12)18-5-3-14(10-23)8-17(18)22/h3,5,7-8,15,19-20,26H,4,6,9,11H2,1-2H3/t15?,19?,20-/m1/s1
InChIKeyHDMGJZIFQYXHLE-RGKRWLCDSA-N
XLogP2.89
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile 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 3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile (CID 153386847) is 3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile is Cc1cc(C(=O)CN2C3CCC2[C@H](O)C3)c(C)n1-c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The InChIKey is HDMGJZIFQYXHLE-RGKRWLCDSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-12-7-16(21(27)11-24-15-4-6-19(24)20(26)9-15)13(2)25(12)18-5-3-14(10-23)8-17(18)22/h3,5,7-8,15,19-20,26H,4,6,9,11H2,1-2H3/t15?,19?,20-/m1/s1.
What are the key properties of 3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile has a molecular weight of 367.42 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).