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

C16H18FN5O3 — CID 59185528

IUPAC[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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(-c3ncco3)c3c(N)ncnn23)[C@]1(C)F
InChIInChI=1S/C16H18FN5O3/c1-8-11(6-23)25-13(16(8,2)17)10-5-9(15-19-3-4-24-15)12-14(18)20-7-21-22(10)12/h3-5,7-8,11,13,23H,6H2,1-2H3,(H2,18,20,21)/t8-,11-,13+,16-/m1/s1
InChIKeyXJKJGYOQIGFCOT-VCLMITJVSA-N
MW347.35 g/mol
LogP1.76
Rot. Bonds3

About [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol (PubChem CID 59185528) has the molecular formula C16H18FN5O3 and a molecular weight of 347.35 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
PubChem CID59185528
Molecular FormulaC16H18FN5O3
Molecular Weight347.35 g/mol
Exact Mass347.14
IUPAC Name[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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(-c3ncco3)c3c(N)ncnn23)[C@]1(C)F
InChIInChI=1S/C16H18FN5O3/c1-8-11(6-23)25-13(16(8,2)17)10-5-9(15-19-3-4-24-15)12-14(18)20-7-21-22(10)12/h3-5,7-8,11,13,23H,6H2,1-2H3,(H2,18,20,21)/t8-,11-,13+,16-/m1/s1
InChIKeyXJKJGYOQIGFCOT-VCLMITJVSA-N
XLogP1.76
TPSA111.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol (CID 59185528) is [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[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(-c3ncco3)c3c(N)ncnn23)[C@]1(C)F.
What is the InChIKey of [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol?
The InChIKey is XJKJGYOQIGFCOT-VCLMITJVSA-N. The full InChI is InChI=1S/C16H18FN5O3/c1-8-11(6-23)25-13(16(8,2)17)10-5-9(15-19-3-4-24-15)12-14(18)20-7-21-22(10)12/h3-5,7-8,11,13,23H,6H2,1-2H3,(H2,18,20,21)/t8-,11-,13+,16-/m1/s1.
What are the key properties of [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol has a molecular weight of 347.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol is sourced from PubChem (CID 59185528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).