(2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide

C13H14BrFN2O2 — CID 138051304

IUPAC(2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide
SMILESC=C(C)[C@@H]1OCC[C@@H]1C(=O)Nc1ncc(F)cc1Br
InChIInChI=1S/C13H14BrFN2O2/c1-7(2)11-9(3-4-19-11)13(18)17-12-10(14)5-8(15)6-16-12/h5-6,9,11H,1,3-4H2,2H3,(H,16,17,18)/t9-,11-/m0/s1
InChIKeyHNBYAOUAADAOJX-ONGXEEELSA-N
MW329.17 g/mol
LogP2.90
Rot. Bonds3

About (2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide

(2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide (PubChem CID 138051304) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is (2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide
PubChem CID138051304
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name(2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide
SMILESC=C(C)[C@@H]1OCC[C@@H]1C(=O)Nc1ncc(F)cc1Br
InChIInChI=1S/C13H14BrFN2O2/c1-7(2)11-9(3-4-19-11)13(18)17-12-10(14)5-8(15)6-16-12/h5-6,9,11H,1,3-4H2,2H3,(H,16,17,18)/t9-,11-/m0/s1
InChIKeyHNBYAOUAADAOJX-ONGXEEELSA-N
XLogP2.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide 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 (2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide?
The IUPAC name of (2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide (CID 138051304) is (2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide?
The canonical SMILES for (2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide is C=C(C)[C@@H]1OCC[C@@H]1C(=O)Nc1ncc(F)cc1Br.
What is the InChIKey of (2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide?
The InChIKey is HNBYAOUAADAOJX-ONGXEEELSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-7(2)11-9(3-4-19-11)13(18)17-12-10(14)5-8(15)6-16-12/h5-6,9,11H,1,3-4H2,2H3,(H,16,17,18)/t9-,11-/m0/s1.
What are the key properties of (2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide?
(2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide has a molecular weight of 329.17 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(3-bromo-5-fluoro-2-pyridinyl)-2-prop-1-en-2-yloxolane-3-carboxamide is sourced from PubChem (CID 138051304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).