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

C26H23FN4O5 — CID 58039291

IUPAC[(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1c1ccc2c(N)ncnn12
InChIInChI=1S/C26H23FN4O5/c1-26(27)21(18-12-13-19-23(28)29-15-30-31(18)19)35-20(14-34-24(32)16-8-4-2-5-9-16)22(26)36-25(33)17-10-6-3-7-11-17/h2-13,15,20-22H,14H2,1H3,(H2,28,29,30)/t20-,21+,22-,26+/m1/s1
InChIKeyKQZQZKNFKAKYEF-SRCYTUNASA-N
MW490.49 g/mol
LogP3.56
Rot. Bonds6

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

[(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 58039291) has the molecular formula C26H23FN4O5 and a molecular weight of 490.49 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
PubChem CID58039291
Molecular FormulaC26H23FN4O5
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name[(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1c1ccc2c(N)ncnn12
InChIInChI=1S/C26H23FN4O5/c1-26(27)21(18-12-13-19-23(28)29-15-30-31(18)19)35-20(14-34-24(32)16-8-4-2-5-9-16)22(26)36-25(33)17-10-6-3-7-11-17/h2-13,15,20-22H,14H2,1H3,(H2,28,29,30)/t20-,21+,22-,26+/m1/s1
InChIKeyKQZQZKNFKAKYEF-SRCYTUNASA-N
XLogP3.56
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (CID 58039291) is [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1c1ccc2c(N)ncnn12.
What is the InChIKey of [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is KQZQZKNFKAKYEF-SRCYTUNASA-N. The full InChI is InChI=1S/C26H23FN4O5/c1-26(27)21(18-12-13-19-23(28)29-15-30-31(18)19)35-20(14-34-24(32)16-8-4-2-5-9-16)22(26)36-25(33)17-10-6-3-7-11-17/h2-13,15,20-22H,14H2,1H3,(H2,28,29,30)/t20-,21+,22-,26+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 490.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 58039291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).