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

C13H16FIN4O2 — CID 59185422

IUPAC[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[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(I)c2c(N)ncnn12
InChIInChI=1S/C13H16FIN4O2/c1-13(2)10(14)8(4-20)21-11(13)7-3-6(15)9-12(16)17-5-18-19(7)9/h3,5,8,10-11,20H,4H2,1-2H3,(H2,16,17,18)/t8-,10-,11+/m1/s1
InChIKeyHUDWTIHANFCRKC-IEBDPFPHSA-N
MW406.20 g/mol
LogP1.71
Rot. Bonds2

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

[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol (PubChem CID 59185422) has the molecular formula C13H16FIN4O2 and a molecular weight of 406.20 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[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-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
PubChem CID59185422
Molecular FormulaC13H16FIN4O2
Molecular Weight406.20 g/mol
Exact Mass406.03
IUPAC Name[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[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(I)c2c(N)ncnn12
InChIInChI=1S/C13H16FIN4O2/c1-13(2)10(14)8(4-20)21-11(13)7-3-6(15)9-12(16)17-5-18-19(7)9/h3,5,8,10-11,20H,4H2,1-2H3,(H2,16,17,18)/t8-,10-,11+/m1/s1
InChIKeyHUDWTIHANFCRKC-IEBDPFPHSA-N
XLogP1.71
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.20
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[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-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol (CID 59185422) is [(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[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-iodopyrrolo[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-iodopyrrolo[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(I)c2c(N)ncnn12.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
The InChIKey is HUDWTIHANFCRKC-IEBDPFPHSA-N. The full InChI is InChI=1S/C13H16FIN4O2/c1-13(2)10(14)8(4-20)21-11(13)7-3-6(15)9-12(16)17-5-18-19(7)9/h3,5,8,10-11,20H,4H2,1-2H3,(H2,16,17,18)/t8-,10-,11+/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol has a molecular weight of 406.20 g/mol, XLogP of 1.71, 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-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol is sourced from PubChem (CID 59185422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).