5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine

C31H29BFN3O2 — CID 67975717

IUPAC5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine
SMILESCC1(C)OB(c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)OC1(C)C
InChIInChI=1S/C31H29BFN3O2/c1-29(2)30(3,4)38-32(37-29)27-26-20-25(33)21-34-28(26)36(35-27)31(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21H,1-4H3
InChIKeyUGPRKYAMNVLJEL-UHFFFAOYSA-N
MW505.40 g/mol
LogP5.71
Rot. Bonds5

About 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine

5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine (PubChem CID 67975717) has the molecular formula C31H29BFN3O2 and a molecular weight of 505.40 g/mol. Its IUPAC name is 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine
PubChem CID67975717
Molecular FormulaC31H29BFN3O2
Molecular Weight505.40 g/mol
Exact Mass505.23
IUPAC Name5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine
SMILESCC1(C)OB(c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)OC1(C)C
InChIInChI=1S/C31H29BFN3O2/c1-29(2)30(3,4)38-32(37-29)27-26-20-25(33)21-34-28(26)36(35-27)31(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21H,1-4H3
InChIKeyUGPRKYAMNVLJEL-UHFFFAOYSA-N
XLogP5.71
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine 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 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine?
The IUPAC name of 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine (CID 67975717) is 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine.
What is the SMILES notation for 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine?
The canonical SMILES for 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine is CC1(C)OB(c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)OC1(C)C.
What is the InChIKey of 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine?
The InChIKey is UGPRKYAMNVLJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BFN3O2/c1-29(2)30(3,4)38-32(37-29)27-26-20-25(33)21-34-28(26)36(35-27)31(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21H,1-4H3.
What are the key properties of 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine?
5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine has a molecular weight of 505.40 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridine is sourced from PubChem (CID 67975717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).