(2R,3R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol

C11H12F2N4O3 — CID 164618674

IUPAC(2R,3R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)ccc12
InChIInChI=1S/C11H12F2N4O3/c12-11(13)8(19)7(3-18)20-9(11)5-1-2-6-10(14)15-4-16-17(5)6/h1-2,4,7-9,18-19H,3H2,(H2,14,15,16)/t7-,8-,9+/m1/s1
InChIKeyMYCYNYKFRIAOGP-HLTSFMKQSA-N
MW286.24 g/mol
LogP-0.26
Rot. Bonds2

About (2R,3R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 164618674) has the molecular formula C11H12F2N4O3 and a molecular weight of 286.24 g/mol. Its IUPAC name is (2R,3R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID164618674
Molecular FormulaC11H12F2N4O3
Molecular Weight286.24 g/mol
Exact Mass286.09
IUPAC Name(2R,3R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)ccc12
InChIInChI=1S/C11H12F2N4O3/c12-11(13)8(19)7(3-18)20-9(11)5-1-2-6-10(14)15-4-16-17(5)6/h1-2,4,7-9,18-19H,3H2,(H2,14,15,16)/t7-,8-,9+/m1/s1
InChIKeyMYCYNYKFRIAOGP-HLTSFMKQSA-N
XLogP-0.26
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol (CID 164618674) is (2R,3R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)ccc12.
What is the InChIKey of (2R,3R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is MYCYNYKFRIAOGP-HLTSFMKQSA-N. The full InChI is InChI=1S/C11H12F2N4O3/c12-11(13)8(19)7(3-18)20-9(11)5-1-2-6-10(14)15-4-16-17(5)6/h1-2,4,7-9,18-19H,3H2,(H2,14,15,16)/t7-,8-,9+/m1/s1.
What are the key properties of (2R,3R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 286.24 g/mol, XLogP of -0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 164618674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).