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

C25H30BFN2O3 — CID 171527988

IUPAC6-[[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
SMILESCC1(C)OB(c2cc(F)c(CN3Cc4cccnc4C3=O)c(C3CCCC3)c2)OC1(C)C
InChIInChI=1S/C25H30BFN2O3/c1-24(2)25(3,4)32-26(31-24)18-12-19(16-8-5-6-9-16)20(21(27)13-18)15-29-14-17-10-7-11-28-22(17)23(29)30/h7,10-13,16H,5-6,8-9,14-15H2,1-4H3
InChIKeyRXXQRTQXZVRNNL-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.33
Rot. Bonds4

About 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

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 (PubChem CID 171527988) has the molecular formula C25H30BFN2O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID171527988
Molecular FormulaC25H30BFN2O3
Molecular Weight436.34 g/mol
Exact Mass436.23
IUPAC Name6-[[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
SMILESCC1(C)OB(c2cc(F)c(CN3Cc4cccnc4C3=O)c(C3CCCC3)c2)OC1(C)C
InChIInChI=1S/C25H30BFN2O3/c1-24(2)25(3,4)32-26(31-24)18-12-19(16-8-5-6-9-16)20(21(27)13-18)15-29-14-17-10-7-11-28-22(17)23(29)30/h7,10-13,16H,5-6,8-9,14-15H2,1-4H3
InChIKeyRXXQRTQXZVRNNL-UHFFFAOYSA-N
XLogP4.33
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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-[[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-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-[(4-bromo-2-cyclopentyl-6-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528144
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-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
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
CID 171528185
CID 171528185
1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine
CID 140776998
6-[[2-(azetidin-1-yl)-6-fluoro-4-[7-(2-hydroxypropan-2-yl)-2-methylindazol-4-yl]phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171528244
5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 131748318
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2cc(F)c(CN3Cc4cccnc4C3=O)c(C3CCCC3)c2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is RXXQRTQXZVRNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BFN2O3/c1-24(2)25(3,4)32-26(31-24)18-12-19(16-8-5-6-9-16)20(21(27)13-18)15-29-14-17-10-7-11-28-22(17)23(29)30/h7,10-13,16H,5-6,8-9,14-15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 436.34 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171527988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).