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

C14H16FN5O2 — CID 59185464

IUPAC[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
SMILES[C-]#[N+]c1cc([C@@H]2O[C@H](CO)[C@@H](C)[C@@]2(C)F)n2ncnc(N)c12
InChIInChI=1S/C14H16FN5O2/c1-7-10(5-21)22-12(14(7,2)15)9-4-8(17-3)11-13(16)18-6-19-20(9)11/h4,6-7,10,12,21H,5H2,1-2H3,(H2,16,18,19)/t7-,10-,12+,14-/m1/s1
InChIKeyITEMCEDIRSVAOV-OHXZTIEFSA-N
MW305.31 g/mol
LogP1.66
Rot. Bonds2

About [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[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-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol (PubChem CID 59185464) has the molecular formula C14H16FN5O2 and a molecular weight of 305.31 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[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-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
PubChem CID59185464
Molecular FormulaC14H16FN5O2
Molecular Weight305.31 g/mol
Exact Mass305.13
IUPAC Name[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
SMILES[C-]#[N+]c1cc([C@@H]2O[C@H](CO)[C@@H](C)[C@@]2(C)F)n2ncnc(N)c12
InChIInChI=1S/C14H16FN5O2/c1-7-10(5-21)22-12(14(7,2)15)9-4-8(17-3)11-13(16)18-6-19-20(9)11/h4,6-7,10,12,21H,5H2,1-2H3,(H2,16,18,19)/t7-,10-,12+,14-/m1/s1
InChIKeyITEMCEDIRSVAOV-OHXZTIEFSA-N
XLogP1.66
TPSA90.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[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-isocyanopyrrolo[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-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol (CID 59185464) is [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[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-isocyanopyrrolo[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-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol is [C-]#[N+]c1cc([C@@H]2O[C@H](CO)[C@@H](C)[C@@]2(C)F)n2ncnc(N)c12.
What is the InChIKey of [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol?
The InChIKey is ITEMCEDIRSVAOV-OHXZTIEFSA-N. The full InChI is InChI=1S/C14H16FN5O2/c1-7-10(5-21)22-12(14(7,2)15)9-4-8(17-3)11-13(16)18-6-19-20(9)11/h4,6-7,10,12,21H,5H2,1-2H3,(H2,16,18,19)/t7-,10-,12+,14-/m1/s1.
What are the key properties of [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[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-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol has a molecular weight of 305.31 g/mol, XLogP of 1.66, 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-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol is sourced from PubChem (CID 59185464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).