6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C21H23BF2N2O3 — CID 171528186

IUPAC6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC[C@H](c1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F)N1Cc2ncccc2C1=O
InChIInChI=1S/C21H23BF2N2O3/c1-12(26-11-17-14(19(26)27)7-6-8-25-17)18-15(23)9-13(10-16(18)24)22-28-20(2,3)21(4,5)29-22/h6-10,12H,11H2,1-5H3/t12-/m1/s1
InChIKeyCSPVWGVUSFNVCM-GFCCVEGCSA-N
MW400.23 g/mol
LogP3.38
Rot. Bonds3

About 6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171528186) has the molecular formula C21H23BF2N2O3 and a molecular weight of 400.23 g/mol. Its IUPAC name is 6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID171528186
Molecular FormulaC21H23BF2N2O3
Molecular Weight400.23 g/mol
Exact Mass400.18
IUPAC Name6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC[C@H](c1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F)N1Cc2ncccc2C1=O
InChIInChI=1S/C21H23BF2N2O3/c1-12(26-11-17-14(19(26)27)7-6-8-25-17)18-15(23)9-13(10-16(18)24)22-28-20(2,3)21(4,5)29-22/h6-10,12H,11H2,1-5H3/t12-/m1/s1
InChIKeyCSPVWGVUSFNVCM-GFCCVEGCSA-N
XLogP3.38
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171527982
6-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92974392
6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528055
6-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171528097
6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171528087
6-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 50955652
6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 95133154
6-[[2-cyclopentyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171527988
4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-one
CID 167720398
6-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 50950727
6-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 95119421
8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 148551117

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 171528186) is 6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one is C[C@H](c1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F)N1Cc2ncccc2C1=O.
What is the InChIKey of 6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CSPVWGVUSFNVCM-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23BF2N2O3/c1-12(26-11-17-14(19(26)27)7-6-8-25-17)18-15(23)9-13(10-16(18)24)22-28-20(2,3)21(4,5)29-22/h6-10,12H,11H2,1-5H3/t12-/m1/s1.
What are the key properties of 6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 400.23 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171528186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).