3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

C22H13ClF2N4O2 — CID 175734142

IUPAC3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cc(-c3noc(C(F)(F)Cl)n3)cnc2CN1c1ccccc1-c1ccccc1
InChIInChI=1S/C22H13ClF2N4O2/c23-22(24,25)21-27-19(28-31-21)14-10-16-17(26-11-14)12-29(20(16)30)18-9-5-4-8-15(18)13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyOUARSLKCPJCYGN-UHFFFAOYSA-N
MW438.82 g/mol
LogP5.25
Rot. Bonds4

About 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 175734142) has the molecular formula C22H13ClF2N4O2 and a molecular weight of 438.82 g/mol. Its IUPAC name is 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID175734142
Molecular FormulaC22H13ClF2N4O2
Molecular Weight438.82 g/mol
Exact Mass438.07
IUPAC Name3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cc(-c3noc(C(F)(F)Cl)n3)cnc2CN1c1ccccc1-c1ccccc1
InChIInChI=1S/C22H13ClF2N4O2/c23-22(24,25)21-27-19(28-31-21)14-10-16-17(26-11-14)12-29(20(16)30)18-9-5-4-8-15(18)13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyOUARSLKCPJCYGN-UHFFFAOYSA-N
XLogP5.25
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.82
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one 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-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 175734142) is 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cc(-c3noc(C(F)(F)Cl)n3)cnc2CN1c1ccccc1-c1ccccc1.
What is the InChIKey of 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is OUARSLKCPJCYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF2N4O2/c23-22(24,25)21-27-19(28-31-21)14-10-16-17(26-11-14)12-29(20(16)30)18-9-5-4-8-15(18)13-6-2-1-3-7-13/h1-11H,12H2.
What are the key properties of 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 438.82 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 175734142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).