4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile

C21H15BrClFN4O — CID 90348559

IUPAC4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
SMILESCC(C)N1C2=C(c3ccc(C#N)cc3)N(c3cccc(Cl)c3F)C(=O)C2=NC1Br
InChIInChI=1S/C21H15BrClFN4O/c1-11(2)27-19-17(26-21(27)22)20(29)28(15-5-3-4-14(23)16(15)24)18(19)13-8-6-12(10-25)7-9-13/h3-9,11,21H,1-2H3
InChIKeyLNZGPHDEYVWFNN-UHFFFAOYSA-N
MW473.73 g/mol
LogP4.91
Rot. Bonds3

About 4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile

4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (PubChem CID 90348559) has the molecular formula C21H15BrClFN4O and a molecular weight of 473.73 g/mol. Its IUPAC name is 4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
PubChem CID90348559
Molecular FormulaC21H15BrClFN4O
Molecular Weight473.73 g/mol
Exact Mass472.01
IUPAC Name4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
SMILESCC(C)N1C2=C(c3ccc(C#N)cc3)N(c3cccc(Cl)c3F)C(=O)C2=NC1Br
InChIInChI=1S/C21H15BrClFN4O/c1-11(2)27-19-17(26-21(27)22)20(29)28(15-5-3-4-14(23)16(15)24)18(19)13-8-6-12(10-25)7-9-13/h3-9,11,21H,1-2H3
InChIKeyLNZGPHDEYVWFNN-UHFFFAOYSA-N
XLogP4.91
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.73
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (CID 90348559) is 4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile is CC(C)N1C2=C(c3ccc(C#N)cc3)N(c3cccc(Cl)c3F)C(=O)C2=NC1Br.
What is the InChIKey of 4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?
The InChIKey is LNZGPHDEYVWFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClFN4O/c1-11(2)27-19-17(26-21(27)22)20(29)28(15-5-3-4-14(23)16(15)24)18(19)13-8-6-12(10-25)7-9-13/h3-9,11,21H,1-2H3.
What are the key properties of 4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?
4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile has a molecular weight of 473.73 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-5-(3-chloro-2-fluorophenyl)-6-oxo-3-propan-2-yl-2H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile is sourced from PubChem (CID 90348559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).