(2S)-1-[(1S)-1-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hydroxyethoxy]propan-2-ol

C11H15FN4O3 — CID 71082345

IUPAC(2S)-1-[(1S)-1-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hydroxyethoxy]propan-2-ol
SMILESC[C@H](O)CO[C@H](CO)c1cc(F)c2c(N)ncnn12
InChIInChI=1S/C11H15FN4O3/c1-6(18)4-19-9(3-17)8-2-7(12)10-11(13)14-5-15-16(8)10/h2,5-6,9,17-18H,3-4H2,1H3,(H2,13,14,15)/t6-,9+/m0/s1
InChIKeyOJTNAJSLMZFECR-IMTBSYHQSA-N
MW270.26 g/mol
LogP-0.12
Rot. Bonds5

About (2S)-1-[(1S)-1-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hydroxyethoxy]propan-2-ol

(2S)-1-[(1S)-1-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hydroxyethoxy]propan-2-ol (PubChem CID 71082345) has the molecular formula C11H15FN4O3 and a molecular weight of 270.26 g/mol. Its IUPAC name is (2S)-1-[(1S)-1-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hydroxyethoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1S)-1-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hydroxyethoxy]propan-2-ol
PubChem CID71082345
Molecular FormulaC11H15FN4O3
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name(2S)-1-[(1S)-1-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hydroxyethoxy]propan-2-ol
SMILESC[C@H](O)CO[C@H](CO)c1cc(F)c2c(N)ncnn12
InChIInChI=1S/C11H15FN4O3/c1-6(18)4-19-9(3-17)8-2-7(12)10-11(13)14-5-15-16(8)10/h2,5-6,9,17-18H,3-4H2,1H3,(H2,13,14,15)/t6-,9+/m0/s1
InChIKeyOJTNAJSLMZFECR-IMTBSYHQSA-N
XLogP-0.12
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-1-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hydroxyethoxy]propan-2-ol?
The IUPAC name of (2S)-1-[(1S)-1-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hydroxyethoxy]propan-2-ol (CID 71082345) is (2S)-1-[(1S)-1-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hydroxyethoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(1S)-1-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hydroxyethoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(1S)-1-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hydroxyethoxy]propan-2-ol is C[C@H](O)CO[C@H](CO)c1cc(F)c2c(N)ncnn12.
What is the InChIKey of (2S)-1-[(1S)-1-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hydroxyethoxy]propan-2-ol?
The InChIKey is OJTNAJSLMZFECR-IMTBSYHQSA-N. The full InChI is InChI=1S/C11H15FN4O3/c1-6(18)4-19-9(3-17)8-2-7(12)10-11(13)14-5-15-16(8)10/h2,5-6,9,17-18H,3-4H2,1H3,(H2,13,14,15)/t6-,9+/m0/s1.
What are the key properties of (2S)-1-[(1S)-1-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hydroxyethoxy]propan-2-ol?
(2S)-1-[(1S)-1-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hydroxyethoxy]propan-2-ol has a molecular weight of 270.26 g/mol, XLogP of -0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S)-1-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hydroxyethoxy]propan-2-ol is sourced from PubChem (CID 71082345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).