4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

C23H20F3N3O2 — CID 73348126

IUPAC4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CC(F)(F)CN32)cc1
InChIInChI=1S/C23H20F3N3O2/c24-16-7-3-14(4-8-16)11-28-21(30)18-17-9-23(25,26)12-29(17)20(19(18)22(28)31)15-5-1-13(10-27)2-6-15/h1-8,17-20,22,31H,9,11-12H2/t17-,18-,19-,20-,22?/m0/s1
InChIKeyVZOCOFGVTVDSGZ-VMFLAXOASA-N
MW427.43 g/mol
LogP3.05
Rot. Bonds3

About 4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (PubChem CID 73348126) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
PubChem CID73348126
Molecular FormulaC23H20F3N3O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CC(F)(F)CN32)cc1
InChIInChI=1S/C23H20F3N3O2/c24-16-7-3-14(4-8-16)11-28-21(30)18-17-9-23(25,26)12-29(17)20(19(18)22(28)31)15-5-1-13(10-27)2-6-15/h1-8,17-20,22,31H,9,11-12H2/t17-,18-,19-,20-,22?/m0/s1
InChIKeyVZOCOFGVTVDSGZ-VMFLAXOASA-N
XLogP3.05
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile with MolForge

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Related Compounds

4-[(3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]-2-fluorobenzonitrile
CID 12103532
4-[(3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]-3-fluorobenzonitrile
CID 12103533
4-[(3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]-3,5-difluorobenzonitrile
CID 12103534
2,3-Difluoro-4-((3aS,4R,8aS,8bR)-2-((4-fluorophenyl)methyl)decahydro-1,3-dioxopyrrolo(3,4-a)pyrrolizin-4-yl)benzonitrile
CID 12103535
4-[(3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]-2,6-difluorobenzonitrile
CID 12103536
4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 73348125
4-[(3aS,4R,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
CID 73348127
4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
CID 73349674
4-[(3aS,4R,7R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
CID 73349675
4-[(3aS,4R,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
CID 73349676
4-[(3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
CID 73349678
4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
CID 73349679

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The IUPAC name of 4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (CID 73348126) is 4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The canonical SMILES for 4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is N#Cc1ccc([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CC(F)(F)CN32)cc1.
What is the InChIKey of 4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The InChIKey is VZOCOFGVTVDSGZ-VMFLAXOASA-N. The full InChI is InChI=1S/C23H20F3N3O2/c24-16-7-3-14(4-8-16)11-28-21(30)18-17-9-23(25,26)12-29(17)20(19(18)22(28)31)15-5-1-13(10-27)2-6-15/h1-8,17-20,22,31H,9,11-12H2/t17-,18-,19-,20-,22?/m0/s1.
What are the key properties of 4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile has a molecular weight of 427.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is sourced from PubChem (CID 73348126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).