methyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate

C12H11BrN4O2 — CID 171820312

IUPACmethyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCOC(=O)c1nc2c(c(Br)c1N)c(C#N)c(C)n2C
InChIInChI=1S/C12H11BrN4O2/c1-5-6(4-14)7-8(13)9(15)10(12(18)19-3)16-11(7)17(5)2/h15H2,1-3H3
InChIKeySFGPJKNIIZGBQX-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.88
Rot. Bonds1

About methyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate

methyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate (PubChem CID 171820312) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is methyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate
PubChem CID171820312
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Namemethyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCOC(=O)c1nc2c(c(Br)c1N)c(C#N)c(C)n2C
InChIInChI=1S/C12H11BrN4O2/c1-5-6(4-14)7-8(13)9(15)10(12(18)19-3)16-11(7)17(5)2/h15H2,1-3H3
InChIKeySFGPJKNIIZGBQX-UHFFFAOYSA-N
XLogP1.88
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate
CID 15893163
methyl 5,6-diamino-4-cyano-2-methylpyridine-3-carboxylate
CID 20703479
methyl 6-amino-5-cyano-3-methylpyrazine-2-carboxylate
CID 12625134
dimethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404197
methyl 3-amino-5,6-dibromopyrazine-2-carboxylate
CID 141482707
methyl 3-cyano-4,6-dimethylpyridine-2-carboxylate
CID 130298670
methyl 5-amino-2,6-dimethylpyrimidine-4-carboxylate
CID 18175252
methyl 2-ethyl-1,5-dimethylimidazole-4-carboxylate
CID 21334856
methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
CID 3345016
methyl 5-amino-3-cyano-1-ethyl-4-(5-hydroxy-6-methylcyclohexa-1,5-dien-1-yl)pyrrolo[2,3-b]pyridine-6-carboxylate
CID 171820196
methyl 5-amino-2-bromo-1,3-thiazole-4-carboxylate
CID 74890602
methyl 4-bromo-1,5-dimethylindazole-3-carboxylate
CID 156526127

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate?
The IUPAC name of methyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate (CID 171820312) is methyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate is COC(=O)c1nc2c(c(Br)c1N)c(C#N)c(C)n2C.
What is the InChIKey of methyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate?
The InChIKey is SFGPJKNIIZGBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c1-5-6(4-14)7-8(13)9(15)10(12(18)19-3)16-11(7)17(5)2/h15H2,1-3H3.
What are the key properties of methyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate?
methyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate has a molecular weight of 323.15 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 171820312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).