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

C25H27F2N3O2 — CID 153386653

IUPAC4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2C3CCC2[C@H](O)C3)cc(CC2CC(F)(F)C2)n1-c1ccc(C#N)cc1
InChIInChI=1S/C25H27F2N3O2/c1-15-21(24(32)14-29-19-6-7-22(29)23(31)10-19)9-20(8-17-11-25(26,27)12-17)30(15)18-4-2-16(13-28)3-5-18/h2-5,9,17,19,22-23,31H,6-8,10-12,14H2,1H3/t19?,22?,23-/m1/s1
InChIKeyIGJQGOSKVSZCAS-ZUEZHPSSSA-N
MW439.51 g/mol
LogP4.03
Rot. Bonds6

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

4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile (PubChem CID 153386653) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
PubChem CID153386653
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2C3CCC2[C@H](O)C3)cc(CC2CC(F)(F)C2)n1-c1ccc(C#N)cc1
InChIInChI=1S/C25H27F2N3O2/c1-15-21(24(32)14-29-19-6-7-22(29)23(31)10-19)9-20(8-17-11-25(26,27)12-17)30(15)18-4-2-16(13-28)3-5-18/h2-5,9,17,19,22-23,31H,6-8,10-12,14H2,1H3/t19?,22?,23-/m1/s1
InChIKeyIGJQGOSKVSZCAS-ZUEZHPSSSA-N
XLogP4.03
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-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 4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile (CID 153386653) is 4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile is Cc1c(C(=O)CN2C3CCC2[C@H](O)C3)cc(CC2CC(F)(F)C2)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The InChIKey is IGJQGOSKVSZCAS-ZUEZHPSSSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c1-15-21(24(32)14-29-19-6-7-22(29)23(31)10-19)9-20(8-17-11-25(26,27)12-17)30(15)18-4-2-16(13-28)3-5-18/h2-5,9,17,19,22-23,31H,6-8,10-12,14H2,1H3/t19?,22?,23-/m1/s1.
What are the key properties of 4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile has a molecular weight of 439.51 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).