(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azoniabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetate

C13H13BrF3N3O3 — CID 122164802

IUPAC(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azoniabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(Nc1cccc(Br)n1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H12BrN3O.C2HF3O2/c12-9-2-1-3-10(14-9)15-11(16)8-5-6-4-7(6)13-8;3-2(4,5)1(6)7/h1-3,6-8,13H,4-5H2,(H,14,15,16);(H,6,7)/t6-,7-,8+;/m1./s1
InChIKeyFVHLBBXNACVASP-LRACWOHVSA-N
MW396.16 g/mol
LogP-0.19
Rot. Bonds2

About (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azoniabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetate

(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azoniabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetate (PubChem CID 122164802) has the molecular formula C13H13BrF3N3O3 and a molecular weight of 396.16 g/mol. Its IUPAC name is (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azoniabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azoniabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetate
PubChem CID122164802
Molecular FormulaC13H13BrF3N3O3
Molecular Weight396.16 g/mol
Exact Mass395.01
IUPAC Name(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azoniabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(Nc1cccc(Br)n1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H12BrN3O.C2HF3O2/c12-9-2-1-3-10(14-9)15-11(16)8-5-6-4-7(6)13-8;3-2(4,5)1(6)7/h1-3,6-8,13H,4-5H2,(H,14,15,16);(H,6,7)/t6-,7-,8+;/m1./s1
InChIKeyFVHLBBXNACVASP-LRACWOHVSA-N
XLogP-0.19
TPSA98.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.16
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azoniabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azoniabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetate (CID 122164802) is (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azoniabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azoniabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azoniabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetate is O=C(Nc1cccc(Br)n1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azoniabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is FVHLBBXNACVASP-LRACWOHVSA-N. The full InChI is InChI=1S/C11H12BrN3O.C2HF3O2/c12-9-2-1-3-10(14-9)15-11(16)8-5-6-4-7(6)13-8;3-2(4,5)1(6)7/h1-3,6-8,13H,4-5H2,(H,14,15,16);(H,6,7)/t6-,7-,8+;/m1./s1.
What are the key properties of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azoniabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetate?
(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azoniabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 396.16 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azoniabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 122164802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).