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

C14H16FN7O2 — CID 59185417

IUPAC[(2S,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
SMILESC[C@H]1[C@@H](F)[C@H](c2cc(-c3cn[nH]n3)c3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C14H16FN7O2/c1-6-10(4-23)24-13(11(6)15)9-2-7(8-3-18-21-20-8)12-14(16)17-5-19-22(9)12/h2-3,5-6,10-11,13,23H,4H2,1H3,(H2,16,17,19)(H,18,20,21)/t6-,10-,11-,13+/m1/s1
InChIKeyHYPPZTQZWASDAJ-VXVOXSTESA-N
MW333.33 g/mol
LogP0.50
Rot. Bonds3

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

[(2S,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol (PubChem CID 59185417) has the molecular formula C14H16FN7O2 and a molecular weight of 333.33 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
PubChem CID59185417
Molecular FormulaC14H16FN7O2
Molecular Weight333.33 g/mol
Exact Mass333.13
IUPAC Name[(2S,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
SMILESC[C@H]1[C@@H](F)[C@H](c2cc(-c3cn[nH]n3)c3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C14H16FN7O2/c1-6-10(4-23)24-13(11(6)15)9-2-7(8-3-18-21-20-8)12-14(16)17-5-19-22(9)12/h2-3,5-6,10-11,13,23H,4H2,1H3,(H2,16,17,19)(H,18,20,21)/t6-,10-,11-,13+/m1/s1
InChIKeyHYPPZTQZWASDAJ-VXVOXSTESA-N
XLogP0.50
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2S,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-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-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol?
The IUPAC name of [(2S,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol (CID 59185417) is [(2S,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol.
What is the SMILES notation for [(2S,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol?
The canonical SMILES for [(2S,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol is C[C@H]1[C@@H](F)[C@H](c2cc(-c3cn[nH]n3)c3c(N)ncnn23)O[C@@H]1CO.
What is the InChIKey of [(2S,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol?
The InChIKey is HYPPZTQZWASDAJ-VXVOXSTESA-N. The full InChI is InChI=1S/C14H16FN7O2/c1-6-10(4-23)24-13(11(6)15)9-2-7(8-3-18-21-20-8)12-14(16)17-5-19-22(9)12/h2-3,5-6,10-11,13,23H,4H2,1H3,(H2,16,17,19)(H,18,20,21)/t6-,10-,11-,13+/m1/s1.
What are the key properties of [(2S,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol?
[(2S,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol has a molecular weight of 333.33 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol is sourced from PubChem (CID 59185417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).