tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridine-6-carboxylate

C19H15BrFN3O3 — CID 137146256

IUPACtert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2nc(-c3c(F)cccc3C#N)cc(Br)c2c1O
InChIInChI=1S/C19H15BrFN3O3/c1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21/h4-7,9,25H,1-3H3
InChIKeyAMDBLDDBRNBNNM-UHFFFAOYSA-N
MW432.25 g/mol
LogP4.97
Rot. Bonds1

About tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 137146256) has the molecular formula C19H15BrFN3O3 and a molecular weight of 432.25 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID137146256
Molecular FormulaC19H15BrFN3O3
Molecular Weight432.25 g/mol
Exact Mass431.03
IUPAC Nametert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2nc(-c3c(F)cccc3C#N)cc(Br)c2c1O
InChIInChI=1S/C19H15BrFN3O3/c1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21/h4-7,9,25H,1-3H3
InChIKeyAMDBLDDBRNBNNM-UHFFFAOYSA-N
XLogP4.97
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridine-6-carboxylate (CID 137146256) is tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)n1cc2nc(-c3c(F)cccc3C#N)cc(Br)c2c1O.
What is the InChIKey of tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is AMDBLDDBRNBNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN3O3/c1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21/h4-7,9,25H,1-3H3.
What are the key properties of tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 432.25 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 137146256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).