(1R,3S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C12H11BrFN3O3 — CID 126618379

IUPAC(1R,3S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(Nc1ccc(F)c(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1C(=O)O
InChIInChI=1S/C12H11BrFN3O3/c13-10-6(14)1-2-9(15-10)16-11(18)8-4-5-3-7(5)17(8)12(19)20/h1-2,5,7-8H,3-4H2,(H,19,20)(H,15,16,18)/t5-,7-,8+/m1/s1
InChIKeyJNLNOEKOLIDJBN-NJUXHZRNSA-N
MW344.14 g/mol
LogP2.06
Rot. Bonds2

About (1R,3S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,3S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 126618379) has the molecular formula C12H11BrFN3O3 and a molecular weight of 344.14 g/mol. Its IUPAC name is (1R,3S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID126618379
Molecular FormulaC12H11BrFN3O3
Molecular Weight344.14 g/mol
Exact Mass343.00
IUPAC Name(1R,3S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(Nc1ccc(F)c(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1C(=O)O
InChIInChI=1S/C12H11BrFN3O3/c13-10-6(14)1-2-9(15-10)16-11(18)8-4-5-3-7(5)17(8)12(19)20/h1-2,5,7-8H,3-4H2,(H,19,20)(H,15,16,18)/t5-,7-,8+/m1/s1
InChIKeyJNLNOEKOLIDJBN-NJUXHZRNSA-N
XLogP2.06
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,3S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 126618379) is (1R,3S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,3S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,3S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is O=C(Nc1ccc(F)c(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1C(=O)O.
What is the InChIKey of (1R,3S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is JNLNOEKOLIDJBN-NJUXHZRNSA-N. The full InChI is InChI=1S/C12H11BrFN3O3/c13-10-6(14)1-2-9(15-10)16-11(18)8-4-5-3-7(5)17(8)12(19)20/h1-2,5,7-8H,3-4H2,(H,19,20)(H,15,16,18)/t5-,7-,8+/m1/s1.
What are the key properties of (1R,3S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,3S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 344.14 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 126618379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).