[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate

C26H23FN4O7 — CID 163501602

About [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate

[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 163501602) has the molecular formula C26H23FN4O7 and a molecular weight of 522.49 g/mol. Its IUPAC name is [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 163501602
• Molecular Formula: C26H23FN4O7
• Molecular Weight: 522.49 g/mol
• Exact Mass: 522.16
• IUPAC Name: [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
• SMILES: C[C@@]1(F)[C@H](OOC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC1(O)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C26H23FN4O7/c1-25(27)21(37-38-24(33)17-10-6-3-7-11-17)19(14-35-23(32)16-8-4-2-5-9-16)36-26(25,34)20-13-12-18-22(28)29-15-30-31(18)20/h2-13,15,19,21,34H,14H2,1H3,(H2,28,29,30)/t19-,21-,25-,26?/m1/s1
• InChIKey: CVFPWRYHSROUOA-DKFDTRCMSA-N
• XLogP: 2.60
• TPSA: 147.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.49
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate (CID 163501602) is [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(F)[C@H](OOC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC1(O)c1ccc2c(N)ncnn12.

What is the InChIKey of [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?

The InChIKey is CVFPWRYHSROUOA-DKFDTRCMSA-N. The full InChI is InChI=1S/C26H23FN4O7/c1-25(27)21(37-38-24(33)17-10-6-3-7-11-17)19(14-35-23(32)16-8-4-2-5-9-16)36-26(25,34)20-13-12-18-22(28)29-15-30-31(18)20/h2-13,15,19,21,34H,14H2,1H3,(H2,28,29,30)/t19-,21-,25-,26?/m1/s1.

What are the key properties of [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?

[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 522.49 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 163501602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).