(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C15H14BrF6N3O5 — CID 86673881

IUPAC(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1cccc(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12BrN3O.2C2HF3O2/c12-9-2-1-3-10(14-9)15-11(16)8-5-6-4-7(6)13-8;2*3-2(4,5)1(6)7/h1-3,6-8,13H,4-5H2,(H,14,15,16);2*(H,6,7)/t6-,7-,8+;;/m1../s1
InChIKeyVIBUWJSZXLCYKB-ALRCSCGOSA-N
MW510.19 g/mol
LogP2.80
Rot. Bonds2

About (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86673881) has the molecular formula C15H14BrF6N3O5 and a molecular weight of 510.19 g/mol. Its IUPAC name is (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID86673881
Molecular FormulaC15H14BrF6N3O5
Molecular Weight510.19 g/mol
Exact Mass509.00
IUPAC Name(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1cccc(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12BrN3O.2C2HF3O2/c12-9-2-1-3-10(14-9)15-11(16)8-5-6-4-7(6)13-8;2*3-2(4,5)1(6)7/h1-3,6-8,13H,4-5H2,(H,14,15,16);2*(H,6,7)/t6-,7-,8+;;/m1../s1
InChIKeyVIBUWJSZXLCYKB-ALRCSCGOSA-N
XLogP2.80
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.19
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 86673881) is (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1cccc(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VIBUWJSZXLCYKB-ALRCSCGOSA-N. The full InChI is InChI=1S/C11H12BrN3O.2C2HF3O2/c12-9-2-1-3-10(14-9)15-11(16)8-5-6-4-7(6)13-8;2*3-2(4,5)1(6)7/h1-3,6-8,13H,4-5H2,(H,14,15,16);2*(H,6,7)/t6-,7-,8+;;/m1../s1.
What are the key properties of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 510.19 g/mol, XLogP of 2.80, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86673881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).