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

C15H16FN5O2S — CID 70927183

IUPAC[(2S,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-4-methyloxolan-2-yl]methanol
SMILESC[C@@]1(F)C[C@@H](CO)O[C@H]1c1cc(-c2nccs2)c2c(N)ncnn12
InChIInChI=1S/C15H16FN5O2S/c1-15(16)5-8(6-22)23-12(15)10-4-9(14-18-2-3-24-14)11-13(17)19-7-20-21(10)11/h2-4,7-8,12,22H,5-6H2,1H3,(H2,17,19,20)/t8-,12-,15+/m0/s1
InChIKeyYPFSKWSGLASMGW-KKUKJKQGSA-N
MW349.39 g/mol
LogP1.99
Rot. Bonds3

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

[(2S,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-4-methyloxolan-2-yl]methanol (PubChem CID 70927183) has the molecular formula C15H16FN5O2S and a molecular weight of 349.39 g/mol. Its IUPAC name is [(2S,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-4-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-4-methyloxolan-2-yl]methanol
PubChem CID70927183
Molecular FormulaC15H16FN5O2S
Molecular Weight349.39 g/mol
Exact Mass349.10
IUPAC Name[(2S,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-4-methyloxolan-2-yl]methanol
SMILESC[C@@]1(F)C[C@@H](CO)O[C@H]1c1cc(-c2nccs2)c2c(N)ncnn12
InChIInChI=1S/C15H16FN5O2S/c1-15(16)5-8(6-22)23-12(15)10-4-9(14-18-2-3-24-14)11-13(17)19-7-20-21(10)11/h2-4,7-8,12,22H,5-6H2,1H3,(H2,17,19,20)/t8-,12-,15+/m0/s1
InChIKeyYPFSKWSGLASMGW-KKUKJKQGSA-N
XLogP1.99
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-4-methyloxolan-2-yl]methanol?
The IUPAC name of [(2S,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-4-methyloxolan-2-yl]methanol (CID 70927183) is [(2S,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-4-methyloxolan-2-yl]methanol.
What is the SMILES notation for [(2S,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-4-methyloxolan-2-yl]methanol?
The canonical SMILES for [(2S,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-4-methyloxolan-2-yl]methanol is C[C@@]1(F)C[C@@H](CO)O[C@H]1c1cc(-c2nccs2)c2c(N)ncnn12.
What is the InChIKey of [(2S,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-4-methyloxolan-2-yl]methanol?
The InChIKey is YPFSKWSGLASMGW-KKUKJKQGSA-N. The full InChI is InChI=1S/C15H16FN5O2S/c1-15(16)5-8(6-22)23-12(15)10-4-9(14-18-2-3-24-14)11-13(17)19-7-20-21(10)11/h2-4,7-8,12,22H,5-6H2,1H3,(H2,17,19,20)/t8-,12-,15+/m0/s1.
What are the key properties of [(2S,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-4-methyloxolan-2-yl]methanol?
[(2S,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-4-methyloxolan-2-yl]methanol has a molecular weight of 349.39 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-4-methyloxolan-2-yl]methanol is sourced from PubChem (CID 70927183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).