[(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol

C13H16ClFN4O2 — CID 59185424

IUPAC[(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
SMILESC[C@@H]1[C@@H](CO)O[C@@H](c2cc(Cl)c3c(N)ncnn23)[C@]1(C)F
InChIInChI=1S/C13H16ClFN4O2/c1-6-9(4-20)21-11(13(6,2)15)8-3-7(14)10-12(16)17-5-18-19(8)10/h3,5-6,9,11,20H,4H2,1-2H3,(H2,16,17,18)/t6-,9-,11+,13-/m1/s1
InChIKeyIFDGEMAXQZASPZ-CDKNILBBSA-N
MW314.75 g/mol
LogP1.76
Rot. Bonds2

About [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol

[(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol (PubChem CID 59185424) has the molecular formula C13H16ClFN4O2 and a molecular weight of 314.75 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
PubChem CID59185424
Molecular FormulaC13H16ClFN4O2
Molecular Weight314.75 g/mol
Exact Mass314.09
IUPAC Name[(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
SMILESC[C@@H]1[C@@H](CO)O[C@@H](c2cc(Cl)c3c(N)ncnn23)[C@]1(C)F
InChIInChI=1S/C13H16ClFN4O2/c1-6-9(4-20)21-11(13(6,2)15)8-3-7(14)10-12(16)17-5-18-19(8)10/h3,5-6,9,11,20H,4H2,1-2H3,(H2,16,17,18)/t6-,9-,11+,13-/m1/s1
InChIKeyIFDGEMAXQZASPZ-CDKNILBBSA-N
XLogP1.76
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol?
The IUPAC name of [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol (CID 59185424) is [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol.
What is the SMILES notation for [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol?
The canonical SMILES for [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol is C[C@@H]1[C@@H](CO)O[C@@H](c2cc(Cl)c3c(N)ncnn23)[C@]1(C)F.
What is the InChIKey of [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol?
The InChIKey is IFDGEMAXQZASPZ-CDKNILBBSA-N. The full InChI is InChI=1S/C13H16ClFN4O2/c1-6-9(4-20)21-11(13(6,2)15)8-3-7(14)10-12(16)17-5-18-19(8)10/h3,5-6,9,11,20H,4H2,1-2H3,(H2,16,17,18)/t6-,9-,11+,13-/m1/s1.
What are the key properties of [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol?
[(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol has a molecular weight of 314.75 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol is sourced from PubChem (CID 59185424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).