6-bromo-4-(6-fluoro-3-pyridinyl)-3-isocyanopyrazolo[1,5-a]pyridine;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;2-fluoro-5-methylpyridine

C28H15Br2F5N8O3S — CID 167640252

About 6-bromo-4-(6-fluoro-3-pyridinyl)-3-isocyanopyrazolo[1,5-a]pyridine;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;2-fluoro-5-methylpyridine

6-bromo-4-(6-fluoro-3-pyridinyl)-3-isocyanopyrazolo[1,5-a]pyridine;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;2-fluoro-5-methylpyridine (PubChem CID 167640252) has the molecular formula C28H15Br2F5N8O3S and a molecular weight of 798.35 g/mol. Its IUPAC name is 6-bromo-4-(6-fluoro-3-pyridinyl)-3-isocyanopyrazolo[1,5-a]pyridine;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;2-fluoro-5-methylpyridine.

Molecular Properties

• Compound Name: 6-bromo-4-(6-fluoro-3-pyridinyl)-3-isocyanopyrazolo[1,5-a]pyridine;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;2-fluoro-5-methylpyridine
• PubChem CID: 167640252
• Molecular Formula: C28H15Br2F5N8O3S
• Molecular Weight: 798.35 g/mol
• Exact Mass: 795.93
• IUPAC Name: 6-bromo-4-(6-fluoro-3-pyridinyl)-3-isocyanopyrazolo[1,5-a]pyridine;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;2-fluoro-5-methylpyridine
• SMILES: Cc1ccc(F)nc1.[C-]#[N+]c1cnn2cc(Br)cc(-c3ccc(F)nc3)c12.[C-]#[N+]c1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12
• InChI: InChI=1S/C13H6BrFN4.C9H3BrF3N3O3S.C6H6FN/c1-16-11-6-18-19-7-9(14)4-10(13(11)19)8-2-3-12(15)17-5-8;1-14-6-3-15-16-4-5(10)2-7(8(6)16)19-20(17,18)9(11,12)13;1-5-2-3-6(7)8-4-5/h2-7H;2-4H;2-4H,1H3
• InChIKey: PBLLGFMTMPVCIC-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 112.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.35
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(6-fluoro-3-pyridinyl)-3-isocyanopyrazolo[1,5-a]pyridine;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;2-fluoro-5-methylpyridine?

The IUPAC name of 6-bromo-4-(6-fluoro-3-pyridinyl)-3-isocyanopyrazolo[1,5-a]pyridine;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;2-fluoro-5-methylpyridine (CID 167640252) is 6-bromo-4-(6-fluoro-3-pyridinyl)-3-isocyanopyrazolo[1,5-a]pyridine;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;2-fluoro-5-methylpyridine.

What is the SMILES notation for 6-bromo-4-(6-fluoro-3-pyridinyl)-3-isocyanopyrazolo[1,5-a]pyridine;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;2-fluoro-5-methylpyridine?

The canonical SMILES for 6-bromo-4-(6-fluoro-3-pyridinyl)-3-isocyanopyrazolo[1,5-a]pyridine;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;2-fluoro-5-methylpyridine is Cc1ccc(F)nc1.[C-]#[N+]c1cnn2cc(Br)cc(-c3ccc(F)nc3)c12.[C-]#[N+]c1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12.

What is the InChIKey of 6-bromo-4-(6-fluoro-3-pyridinyl)-3-isocyanopyrazolo[1,5-a]pyridine;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;2-fluoro-5-methylpyridine?

The InChIKey is PBLLGFMTMPVCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrFN4.C9H3BrF3N3O3S.C6H6FN/c1-16-11-6-18-19-7-9(14)4-10(13(11)19)8-2-3-12(15)17-5-8;1-14-6-3-15-16-4-5(10)2-7(8(6)16)19-20(17,18)9(11,12)13;1-5-2-3-6(7)8-4-5/h2-7H;2-4H;2-4H,1H3.

What are the key properties of 6-bromo-4-(6-fluoro-3-pyridinyl)-3-isocyanopyrazolo[1,5-a]pyridine;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;2-fluoro-5-methylpyridine?

6-bromo-4-(6-fluoro-3-pyridinyl)-3-isocyanopyrazolo[1,5-a]pyridine;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;2-fluoro-5-methylpyridine has a molecular weight of 798.35 g/mol, XLogP of 8.25, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-(6-fluoro-3-pyridinyl)-3-isocyanopyrazolo[1,5-a]pyridine;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;2-fluoro-5-methylpyridine is sourced from PubChem (CID 167640252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).