(6-bromopyrazolo[1,5-a]pyridin-2-yl)-[3-(2-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C18H13BrFN7O — CID 68801827

About (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[3-(2-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(6-bromopyrazolo[1,5-a]pyridin-2-yl)-[3-(2-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 68801827) has the molecular formula C18H13BrFN7O and a molecular weight of 442.25 g/mol. Its IUPAC name is (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[3-(2-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

• Compound Name: (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[3-(2-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• PubChem CID: 68801827
• Molecular Formula: C18H13BrFN7O
• Molecular Weight: 442.25 g/mol
• Exact Mass: 441.03
• IUPAC Name: (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[3-(2-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• SMILES: O=C(c1cc2ccc(Br)cn2n1)N1CCn2c(nnc2-c2cccnc2F)C1
• InChI: InChI=1S/C18H13BrFN7O/c19-11-3-4-12-8-14(24-27(12)9-11)18(28)25-6-7-26-15(10-25)22-23-17(26)13-2-1-5-21-16(13)20/h1-5,8-9H,6-7,10H2
• InChIKey: QQEMCESPHIOAFX-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 81.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.25
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[3-(2-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The IUPAC name of (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[3-(2-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 68801827) is (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[3-(2-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

What is the SMILES notation for (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[3-(2-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The canonical SMILES for (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[3-(2-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C(c1cc2ccc(Br)cn2n1)N1CCn2c(nnc2-c2cccnc2F)C1.

What is the InChIKey of (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[3-(2-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The InChIKey is QQEMCESPHIOAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN7O/c19-11-3-4-12-8-14(24-27(12)9-11)18(28)25-6-7-26-15(10-25)22-23-17(26)13-2-1-5-21-16(13)20/h1-5,8-9H,6-7,10H2.

What are the key properties of (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[3-(2-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

(6-bromopyrazolo[1,5-a]pyridin-2-yl)-[3-(2-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 442.25 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[3-(2-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 68801827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).