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

C16H18FN5O3 — CID 59185502

IUPAC[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
SMILESCC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(-c2ncco2)c2c(N)ncnn12
InChIInChI=1S/C16H18FN5O3/c1-16(2)12(17)10(6-23)25-13(16)9-5-8(15-19-3-4-24-15)11-14(18)20-7-21-22(9)11/h3-5,7,10,12-13,23H,6H2,1-2H3,(H2,18,20,21)/t10-,12-,13+/m1/s1
InChIKeyNBOWMCNUWFBUFJ-RTXFEEFZSA-N
MW347.35 g/mol
LogP1.76
Rot. Bonds3

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

[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol (PubChem CID 59185502) has the molecular formula C16H18FN5O3 and a molecular weight of 347.35 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
PubChem CID59185502
Molecular FormulaC16H18FN5O3
Molecular Weight347.35 g/mol
Exact Mass347.14
IUPAC Name[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
SMILESCC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(-c2ncco2)c2c(N)ncnn12
InChIInChI=1S/C16H18FN5O3/c1-16(2)12(17)10(6-23)25-13(16)9-5-8(15-19-3-4-24-15)11-14(18)20-7-21-22(9)11/h3-5,7,10,12-13,23H,6H2,1-2H3,(H2,18,20,21)/t10-,12-,13+/m1/s1
InChIKeyNBOWMCNUWFBUFJ-RTXFEEFZSA-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 [(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
The IUPAC name of [(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol (CID 59185502) is [(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol.
What is the SMILES notation for [(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
The canonical SMILES for [(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol is CC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(-c2ncco2)c2c(N)ncnn12.
What is the InChIKey of [(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
The InChIKey is NBOWMCNUWFBUFJ-RTXFEEFZSA-N. The full InChI is InChI=1S/C16H18FN5O3/c1-16(2)12(17)10(6-23)25-13(16)9-5-8(15-19-3-4-24-15)11-14(18)20-7-21-22(9)11/h3-5,7,10,12-13,23H,6H2,1-2H3,(H2,18,20,21)/t10-,12-,13+/m1/s1.
What are the key properties of [(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-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 [(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol is sourced from PubChem (CID 59185502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).