2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane

C28H33BrF2N6O2S2 — CID 157089989

About 2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane

2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane (PubChem CID 157089989) has the molecular formula C28H33BrF2N6O2S2 and a molecular weight of 667.65 g/mol. Its IUPAC name is 2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: 2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane
• PubChem CID: 157089989
• Molecular Formula: C28H33BrF2N6O2S2
• Molecular Weight: 667.65 g/mol
• Exact Mass: 666.13
• IUPAC Name: 2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane
• SMILES: Cc1ccc(C(C)S(C)(=O)=Nc2ccc(F)cn2)cn1.Fc1ccc(Br)nc1.[H]N=S(C)(=O)C(C)c1ccc(C)nc1
• InChI: InChI=1S/C14H16FN3OS.C9H14N2OS.C5H3BrFN/c1-10-4-5-12(8-16-10)11(2)20(3,19)18-14-7-6-13(15)9-17-14;1-7-4-5-9(6-11-7)8(2)13(3,10)12;6-5-2-1-4(7)3-8-5/h4-9,11H,1-3H3;4-6,8,10H,1-3H3;1-3H
• InChIKey: AENZDWGUIMWTOI-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 121.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.65
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane?

The IUPAC name of 2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane (CID 157089989) is 2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane.

What is the SMILES notation for 2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane?

The canonical SMILES for 2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane is Cc1ccc(C(C)S(C)(=O)=Nc2ccc(F)cn2)cn1.Fc1ccc(Br)nc1.[H]N=S(C)(=O)C(C)c1ccc(C)nc1.

What is the InChIKey of 2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane?

The InChIKey is AENZDWGUIMWTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS.C9H14N2OS.C5H3BrFN/c1-10-4-5-12(8-16-10)11(2)20(3,19)18-14-7-6-13(15)9-17-14;1-7-4-5-9(6-11-7)8(2)13(3,10)12;6-5-2-1-4(7)3-8-5/h4-9,11H,1-3H3;4-6,8,10H,1-3H3;1-3H.

What are the key properties of 2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane?

2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane has a molecular weight of 667.65 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane is sourced from PubChem (CID 157089989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).