(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile

C14H16FN5O3 — CID 122677728

IUPAC(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile
SMILESCOC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@@](F)(C#N)[C@@H]1O
InChIInChI=1S/C14H16FN5O3/c1-13(10-4-3-8-12(17)18-7-19-20(8)10)14(15,6-16)11(21)9(23-13)5-22-2/h3-4,7,9,11,21H,5H2,1-2H3,(H2,17,18,19)/t9-,11-,13+,14-/m1/s1
InChIKeyPOFUQQOGONTTSB-QIRAZROLSA-N
MW321.31 g/mol
LogP0.16
Rot. Bonds3

About (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile

(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile (PubChem CID 122677728) has the molecular formula C14H16FN5O3 and a molecular weight of 321.31 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile
PubChem CID122677728
Molecular FormulaC14H16FN5O3
Molecular Weight321.31 g/mol
Exact Mass321.12
IUPAC Name(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile
SMILESCOC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@@](F)(C#N)[C@@H]1O
InChIInChI=1S/C14H16FN5O3/c1-13(10-4-3-8-12(17)18-7-19-20(8)10)14(15,6-16)11(21)9(23-13)5-22-2/h3-4,7,9,11,21H,5H2,1-2H3,(H2,17,18,19)/t9-,11-,13+,14-/m1/s1
InChIKeyPOFUQQOGONTTSB-QIRAZROLSA-N
XLogP0.16
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile with MolForge

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Related Compounds

(2S,3R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-methyloxolane-3-carbonitrile
CID 122677700
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
CID 51041120
[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118408638
(3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol
CID 147770272
(2R,3S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 171760244
(2R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 139035242
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 167006293
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl pyrimidin-2-yl carbonate
CID 169042954
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (1-methylcycloheptyl) carbonate
CID 169042913
[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-methoxy-4-methyloxolan-2-yl]methanol
CID 66828238
[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 174116898
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 58059509

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile?
The IUPAC name of (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile (CID 122677728) is (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile.
What is the SMILES notation for (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile?
The canonical SMILES for (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile is COC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@@](F)(C#N)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile?
The InChIKey is POFUQQOGONTTSB-QIRAZROLSA-N. The full InChI is InChI=1S/C14H16FN5O3/c1-13(10-4-3-8-12(17)18-7-19-20(8)10)14(15,6-16)11(21)9(23-13)5-22-2/h3-4,7,9,11,21H,5H2,1-2H3,(H2,17,18,19)/t9-,11-,13+,14-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile?
(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile has a molecular weight of 321.31 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile is sourced from PubChem (CID 122677728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).