2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate

C24H23BrN6O2 — CID 159859777

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CC3CC3C2)c(C#N)c1.N#Cc1cc(Br)cnc1N1CC2CC2C1
InChIInChI=1S/C13H13N3O2.C11H10BrN3/c1-18-13(17)9-2-8(4-14)12(15-5-9)16-6-10-3-11(10)7-16;12-10-2-7(3-13)11(14-4-10)15-5-8-1-9(8)6-15/h2,5,10-11H,3,6-7H2,1H3;2,4,8-9H,1,5-6H2
InChIKeyNQZNOZCQUUHQLI-UHFFFAOYSA-N
MW507.39 g/mol
LogP3.37
Rot. Bonds3

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate

2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate (PubChem CID 159859777) has the molecular formula C24H23BrN6O2 and a molecular weight of 507.39 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate
PubChem CID159859777
Molecular FormulaC24H23BrN6O2
Molecular Weight507.39 g/mol
Exact Mass506.11
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CC3CC3C2)c(C#N)c1.N#Cc1cc(Br)cnc1N1CC2CC2C1
InChIInChI=1S/C13H13N3O2.C11H10BrN3/c1-18-13(17)9-2-8(4-14)12(15-5-9)16-6-10-3-11(10)7-16;12-10-2-7(3-13)11(14-4-10)15-5-8-1-9(8)6-15/h2,5,10-11H,3,6-7H2,1H3;2,4,8-9H,1,5-6H2
InChIKeyNQZNOZCQUUHQLI-UHFFFAOYSA-N
XLogP3.37
TPSA106.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate with MolForge

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Related Compounds

Methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]pyridine-3-carboxylate
CID 60156243
Methyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate
CID 73297102
Methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate
CID 118263624
Methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate
CID 152558375
Methyl 5-bromo-6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate
CID 153560549
[5-Bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate
CID 163987271
Methyl 5-bromo-2-[6-(cyclohexylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carboxylate
CID 118263654
Methyl 5-bromo-2-piperidinonicotinate
CID 25918838
methyl 5-bromo-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxylate
CID 89911865
Methyl 5-bromo-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylate
CID 118263609
Methyl 5-bromo-2-(4-methylpiperidin-1-yl)nicotinate
CID 123756150
Methyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate
CID 123928049

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate (CID 159859777) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate is COC(=O)c1cnc(N2CC3CC3C2)c(C#N)c1.N#Cc1cc(Br)cnc1N1CC2CC2C1.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate?
The InChIKey is NQZNOZCQUUHQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2.C11H10BrN3/c1-18-13(17)9-2-8(4-14)12(15-5-9)16-6-10-3-11(10)7-16;12-10-2-7(3-13)11(14-4-10)15-5-8-1-9(8)6-15/h2,5,10-11H,3,6-7H2,1H3;2,4,8-9H,1,5-6H2.
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate has a molecular weight of 507.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-bromopyridine-3-carbonitrile;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-cyanopyridine-3-carboxylate is sourced from PubChem (CID 159859777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).