tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

C19H15BrFN3O3 — CID 118348255

IUPACtert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Br)c2C1=O
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/h4-7H,9H2,1-3H3
InChIKeyDOJUEEXXJVVEHD-UHFFFAOYSA-N
MW432.25 g/mol
LogP4.41
Rot. Bonds1

About tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 118348255) 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-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID118348255
Molecular FormulaC19H15BrFN3O3
Molecular Weight432.25 g/mol
Exact Mass431.03
IUPAC Nametert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Br)c2C1=O
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/h4-7H,9H2,1-3H3
InChIKeyDOJUEEXXJVVEHD-UHFFFAOYSA-N
XLogP4.41
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S,4R)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 126655615
tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 126655352
tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 126655320
tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 126655431
tert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide
CID 160842208
tert-butyl 2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 174146412
tert-butyl 4-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]anilino]-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 122520438
tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 126672207
tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;N,N-dimethyl-5-methylsulfanylpyrazole-1-sulfonamide;N,N-dimethyl-5-methylsulfonylpyrazole-1-sulfonamide;N,N-dimethylpyrazole-1-sulfonamide;(methyldisulfanyl)methane;5-methylsulfonyl-1H-pyrazole
CID 159752154
tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 122520353
1-benzyl-3-bromopyrazole;4-(1-benzylpyrazol-3-yl)morpholin-3-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(3-oxomorpholin-4-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[5-oxo-4-[3-(3-oxomorpholin-4-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;morpholin-3-one;4-(1H-pyrazol-5-yl)morpholin-3-one
CID 158269629
tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 86593478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (CID 118348255) is tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Br)c2C1=O.
What is the InChIKey of tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is DOJUEEXXJVVEHD-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/h4-7H,9H2,1-3H3.
What are the key properties of tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 432.25 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 118348255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).