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

C19H21BFN3O3 — CID 171528097

IUPAC6-[[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
SMILESCC1(C)OB(c2cnc(CN3Cc4cccnc4C3=O)c(F)c2)OC1(C)C
InChIInChI=1S/C19H21BFN3O3/c1-18(2)19(3,4)27-20(26-18)13-8-14(21)15(23-9-13)11-24-10-12-6-5-7-22-16(12)17(24)25/h5-9H,10-11H2,1-4H3
InChIKeyWRFNGIZOOSNJPT-UHFFFAOYSA-N
MW369.21 g/mol
LogP2.07
Rot. Bonds3

About 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

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 (PubChem CID 171528097) has the molecular formula C19H21BFN3O3 and a molecular weight of 369.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID171528097
Molecular FormulaC19H21BFN3O3
Molecular Weight369.21 g/mol
Exact Mass369.17
IUPAC Name6-[[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
SMILESCC1(C)OB(c2cnc(CN3Cc4cccnc4C3=O)c(F)c2)OC1(C)C
InChIInChI=1S/C19H21BFN3O3/c1-18(2)19(3,4)27-20(26-18)13-8-14(21)15(23-9-13)11-24-10-12-6-5-7-22-16(12)17(24)25/h5-9H,10-11H2,1-4H3
InChIKeyWRFNGIZOOSNJPT-UHFFFAOYSA-N
XLogP2.07
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[[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
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
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
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
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine
CID 58516857
2-[(2,2-difluorocyclopropyl)methoxy]-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 155646023
ethane;6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 162520423
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydrocyclopenta[b]pyridin-6-one
CID 157499306
CID 171528185
CID 171528185
6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171528496

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2cnc(CN3Cc4cccnc4C3=O)c(F)c2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is WRFNGIZOOSNJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BFN3O3/c1-18(2)19(3,4)27-20(26-18)13-8-14(21)15(23-9-13)11-24-10-12-6-5-7-22-16(12)17(24)25/h5-9H,10-11H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 369.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171528097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).