methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)pyridine-3-carboxylate;methyl 6-chloro-2-(trifluoromethoxy)pyridine-3-carboxylate

C21H18ClF6N3O6 — CID 158979183

IUPACmethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)pyridine-3-carboxylate;methyl 6-chloro-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cl)nc1OC(F)(F)F.COC(=O)c1ccc(N2CC3CC3C2)nc1OC(F)(F)F
InChIInChI=1S/C13H13F3N2O3.C8H5ClF3NO3/c1-20-12(19)9-2-3-10(17-11(9)21-13(14,15)16)18-5-7-4-8(7)6-18;1-15-7(14)4-2-3-5(9)13-6(4)16-8(10,11)12/h2-3,7-8H,4-6H2,1H3;2-3H,1H3
InChIKeyJOTUOJMSJJTNLR-UHFFFAOYSA-N
MW557.83 g/mol
LogP4.64
Rot. Bonds5

About methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)pyridine-3-carboxylate;methyl 6-chloro-2-(trifluoromethoxy)pyridine-3-carboxylate

methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)pyridine-3-carboxylate;methyl 6-chloro-2-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 158979183) has the molecular formula C21H18ClF6N3O6 and a molecular weight of 557.83 g/mol. Its IUPAC name is methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)pyridine-3-carboxylate;methyl 6-chloro-2-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)pyridine-3-carboxylate;methyl 6-chloro-2-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID158979183
Molecular FormulaC21H18ClF6N3O6
Molecular Weight557.83 g/mol
Exact Mass557.08
IUPAC Namemethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)pyridine-3-carboxylate;methyl 6-chloro-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cl)nc1OC(F)(F)F.COC(=O)c1ccc(N2CC3CC3C2)nc1OC(F)(F)F
InChIInChI=1S/C13H13F3N2O3.C8H5ClF3NO3/c1-20-12(19)9-2-3-10(17-11(9)21-13(14,15)16)18-5-7-4-8(7)6-18;1-15-7(14)4-2-3-5(9)13-6(4)16-8(10,11)12/h2-3,7-8H,4-6H2,1H3;2-3H,1H3
InChIKeyJOTUOJMSJJTNLR-UHFFFAOYSA-N
XLogP4.64
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.83
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)pyridine-3-carboxylate;methyl 6-chloro-2-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)pyridine-3-carboxylate;methyl 6-chloro-2-(trifluoromethoxy)pyridine-3-carboxylate (CID 158979183) is methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)pyridine-3-carboxylate;methyl 6-chloro-2-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)pyridine-3-carboxylate;methyl 6-chloro-2-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)pyridine-3-carboxylate;methyl 6-chloro-2-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1ccc(Cl)nc1OC(F)(F)F.COC(=O)c1ccc(N2CC3CC3C2)nc1OC(F)(F)F.
What is the InChIKey of methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)pyridine-3-carboxylate;methyl 6-chloro-2-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is JOTUOJMSJJTNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3.C8H5ClF3NO3/c1-20-12(19)9-2-3-10(17-11(9)21-13(14,15)16)18-5-7-4-8(7)6-18;1-15-7(14)4-2-3-5(9)13-6(4)16-8(10,11)12/h2-3,7-8H,4-6H2,1H3;2-3H,1H3.
What are the key properties of methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)pyridine-3-carboxylate;methyl 6-chloro-2-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)pyridine-3-carboxylate;methyl 6-chloro-2-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 557.83 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethoxy)pyridine-3-carboxylate;methyl 6-chloro-2-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 158979183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).