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

C26H23FN4O6 — CID 51039894

IUPAC[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@]1(O)c1ccc2c(N)ncnn12
InChIInChI=1S/C26H23FN4O6/c1-25(27)21(36-24(33)17-10-6-3-7-11-17)19(14-35-23(32)16-8-4-2-5-9-16)37-26(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
InChIKeyFSXNYMHPKZIRPW-JJOHKHTFSA-N
MW506.49 g/mol
LogP2.67
Rot. Bonds6

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

[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 51039894) has the molecular formula C26H23FN4O6 and a molecular weight of 506.49 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
PubChem CID51039894
Molecular FormulaC26H23FN4O6
Molecular Weight506.49 g/mol
Exact Mass506.16
IUPAC Name[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@]1(O)c1ccc2c(N)ncnn12
InChIInChI=1S/C26H23FN4O6/c1-25(27)21(36-24(33)17-10-6-3-7-11-17)19(14-35-23(32)16-8-4-2-5-9-16)37-26(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
InChIKeyFSXNYMHPKZIRPW-JJOHKHTFSA-N
XLogP2.67
TPSA138.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate (CID 51039894) is [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@]1(O)c1ccc2c(N)ncnn12.
What is the InChIKey of [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is FSXNYMHPKZIRPW-JJOHKHTFSA-N. The full InChI is InChI=1S/C26H23FN4O6/c1-25(27)21(36-24(33)17-10-6-3-7-11-17)19(14-35-23(32)16-8-4-2-5-9-16)37-26(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,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 506.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 51039894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).