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

C14H16FN5O2 — CID 59185518

IUPAC[(2R,3S,5R)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
SMILES[C-]#[N+]c1cc([C@@H]2O[C@H](CO)[C@@H](F)C2(C)C)n2ncnc(N)c12
InChIInChI=1S/C14H16FN5O2/c1-14(2)11(15)9(5-21)22-12(14)8-4-7(17-3)10-13(16)18-6-19-20(8)10/h4,6,9,11-12,21H,5H2,1-2H3,(H2,16,18,19)/t9-,11-,12+/m1/s1
InChIKeyGWPCKCHZKSPQJG-JLLWLGSASA-N
MW305.31 g/mol
LogP1.66
Rot. Bonds2

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

[(2R,3S,5R)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol (PubChem CID 59185518) has the molecular formula C14H16FN5O2 and a molecular weight of 305.31 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-isocyanopyrrolo[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-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
PubChem CID59185518
Molecular FormulaC14H16FN5O2
Molecular Weight305.31 g/mol
Exact Mass305.13
IUPAC Name[(2R,3S,5R)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
SMILES[C-]#[N+]c1cc([C@@H]2O[C@H](CO)[C@@H](F)C2(C)C)n2ncnc(N)c12
InChIInChI=1S/C14H16FN5O2/c1-14(2)11(15)9(5-21)22-12(14)8-4-7(17-3)10-13(16)18-6-19-20(8)10/h4,6,9,11-12,21H,5H2,1-2H3,(H2,16,18,19)/t9-,11-,12+/m1/s1
InChIKeyGWPCKCHZKSPQJG-JLLWLGSASA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-5-isocyanopyrrolo[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-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol (CID 59185518) is [(2R,3S,5R)-5-(4-amino-5-isocyanopyrrolo[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-isocyanopyrrolo[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-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol is [C-]#[N+]c1cc([C@@H]2O[C@H](CO)[C@@H](F)C2(C)C)n2ncnc(N)c12.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
The InChIKey is GWPCKCHZKSPQJG-JLLWLGSASA-N. The full InChI is InChI=1S/C14H16FN5O2/c1-14(2)11(15)9(5-21)22-12(14)8-4-7(17-3)10-13(16)18-6-19-20(8)10/h4,6,9,11-12,21H,5H2,1-2H3,(H2,16,18,19)/t9-,11-,12+/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
[(2R,3S,5R)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-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 [(2R,3S,5R)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol is sourced from PubChem (CID 59185518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).