methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate

C12H11BrF2N2O2 — CID 152558375

IUPACmethyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CC3C(C2)C3(F)F)c(Br)c1
InChIInChI=1S/C12H11BrF2N2O2/c1-19-11(18)6-2-9(13)10(16-3-6)17-4-7-8(5-17)12(7,14)15/h2-3,7-8H,4-5H2,1H3
InChIKeyYOYSRVUPMYQFOX-UHFFFAOYSA-N
MW333.13 g/mol
LogP2.33
Rot. Bonds2

About methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate

methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate (PubChem CID 152558375) has the molecular formula C12H11BrF2N2O2 and a molecular weight of 333.13 g/mol. Its IUPAC name is methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate
PubChem CID152558375
Molecular FormulaC12H11BrF2N2O2
Molecular Weight333.13 g/mol
Exact Mass332.00
IUPAC Namemethyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CC3C(C2)C3(F)F)c(Br)c1
InChIInChI=1S/C12H11BrF2N2O2/c1-19-11(18)6-2-9(13)10(16-3-6)17-4-7-8(5-17)12(7,14)15/h2-3,7-8H,4-5H2,1H3
InChIKeyYOYSRVUPMYQFOX-UHFFFAOYSA-N
XLogP2.33
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate (CID 152558375) is methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate is COC(=O)c1cnc(N2CC3C(C2)C3(F)F)c(Br)c1.
What is the InChIKey of methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate?
The InChIKey is YOYSRVUPMYQFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O2/c1-19-11(18)6-2-9(13)10(16-3-6)17-4-7-8(5-17)12(7,14)15/h2-3,7-8H,4-5H2,1H3.
What are the key properties of methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate?
methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate has a molecular weight of 333.13 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate is sourced from PubChem (CID 152558375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).