(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

C13H14FN5O3 — CID 122677700

IUPAC(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
SMILESC[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)C(O)[C@]1(F)C#N
InChIInChI=1S/C13H14FN5O3/c1-12(13(14,5-15)10(21)8(4-20)22-12)9-3-2-7-11(16)17-6-18-19(7)9/h2-3,6,8,10,20-21H,4H2,1H3,(H2,16,17,18)/t8-,10?,12+,13-/m1/s1
InChIKeyAGKTVBWSXPWPOV-SOPCFEJTSA-N
MW307.29 g/mol
LogP-0.49
Rot. Bonds2

About (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

(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 (PubChem CID 122677700) has the molecular formula C13H14FN5O3 and a molecular weight of 307.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122677700
Molecular FormulaC13H14FN5O3
Molecular Weight307.29 g/mol
Exact Mass307.11
IUPAC Name(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
SMILESC[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)C(O)[C@]1(F)C#N
InChIInChI=1S/C13H14FN5O3/c1-12(13(14,5-15)10(21)8(4-20)22-12)9-3-2-7-11(16)17-6-18-19(7)9/h2-3,6,8,10,20-21H,4H2,1H3,(H2,16,17,18)/t8-,10?,12+,13-/m1/s1
InChIKeyAGKTVBWSXPWPOV-SOPCFEJTSA-N
XLogP-0.49
TPSA129.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(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
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 74222476
(2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 69262445
(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane
CID 159170735
(2S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 164834162
(2S,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 167635368
4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 123779590
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
CID 171807893
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)C(O)[C@]1(F)C#N.
What is the InChIKey of (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?
The InChIKey is AGKTVBWSXPWPOV-SOPCFEJTSA-N. The full InChI is InChI=1S/C13H14FN5O3/c1-12(13(14,5-15)10(21)8(4-20)22-12)9-3-2-7-11(16)17-6-18-19(7)9/h2-3,6,8,10,20-21H,4H2,1H3,(H2,16,17,18)/t8-,10?,12+,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 307.29 g/mol, XLogP of -0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122677700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).