(1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

C13H16BrClFN3O — CID 135318781

IUPAC(1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESCc1cc(F)c(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1.Cl
InChIInChI=1S/C13H15BrFN3O.ClH/c1-6-3-7(15)10(14)17-11(6)18-12(19)8-4-13(2)5-9(13)16-8;/h3,8-9,16H,4-5H2,1-2H3,(H,17,18,19);1H/t8-,9+,13-;/m0./s1
InChIKeyZUFJLHWUSZEAQL-UOAFQVEWSA-N
MW364.65 g/mol
LogP2.79
Rot. Bonds2

About (1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

(1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (PubChem CID 135318781) has the molecular formula C13H16BrClFN3O and a molecular weight of 364.65 g/mol. Its IUPAC name is (1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
PubChem CID135318781
Molecular FormulaC13H16BrClFN3O
Molecular Weight364.65 g/mol
Exact Mass363.01
IUPAC Name(1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESCc1cc(F)c(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1.Cl
InChIInChI=1S/C13H15BrFN3O.ClH/c1-6-3-7(15)10(14)17-11(6)18-12(19)8-4-13(2)5-9(13)16-8;/h3,8-9,16H,4-5H2,1-2H3,(H,17,18,19);1H/t8-,9+,13-;/m0./s1
InChIKeyZUFJLHWUSZEAQL-UOAFQVEWSA-N
XLogP2.79
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.65
LogP ≤ 52.79
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)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The IUPAC name of (1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (CID 135318781) is (1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.
What is the SMILES notation for (1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The canonical SMILES for (1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is Cc1cc(F)c(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1.Cl.
What is the InChIKey of (1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The InChIKey is ZUFJLHWUSZEAQL-UOAFQVEWSA-N. The full InChI is InChI=1S/C13H15BrFN3O.ClH/c1-6-3-7(15)10(14)17-11(6)18-12(19)8-4-13(2)5-9(13)16-8;/h3,8-9,16H,4-5H2,1-2H3,(H,17,18,19);1H/t8-,9+,13-;/m0./s1.
What are the key properties of (1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
(1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride has a molecular weight of 364.65 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is sourced from PubChem (CID 135318781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).