[2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

C20H18BrFN6O — CID 147234592

About [2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

[2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 147234592) has the molecular formula C20H18BrFN6O and a molecular weight of 457.31 g/mol. Its IUPAC name is [2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 147234592
• Molecular Formula: C20H18BrFN6O
• Molecular Weight: 457.31 g/mol
• Exact Mass: 456.07
• IUPAC Name: [2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
• SMILES: O=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(Cc1cnc(Br)cn1)C2
• InChI: InChI=1S/C20H18BrFN6O/c21-18-11-23-13(10-24-18)8-12-9-14-4-5-17(12)27(14)20(29)15-2-1-3-16(22)19(15)28-25-6-7-26-28/h1-3,6-7,10-12,14,17H,4-5,8-9H2
• InChIKey: CJOJGVGTGHQHIF-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.31
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 147234592) is [2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is O=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(Cc1cnc(Br)cn1)C2.

What is the InChIKey of [2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is CJOJGVGTGHQHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN6O/c21-18-11-23-13(10-24-18)8-12-9-14-4-5-17(12)27(14)20(29)15-2-1-3-16(22)19(15)28-25-6-7-26-28/h1-3,6-7,10-12,14,17H,4-5,8-9H2.

What are the key properties of [2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?

[2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 457.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 147234592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).