(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol

C13H16FN3O3 — CID 58069382

IUPAC(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
SMILESC[C@@]1(c2ccc3c(N)ccnn23)O[C@H](CO)[C@@H](O)[C@H]1F
InChIInChI=1S/C13H16FN3O3/c1-13(12(14)11(19)9(6-18)20-13)10-3-2-8-7(15)4-5-16-17(8)10/h2-5,9,11-12,18-19H,6,15H2,1H3/t9-,11-,12-,13+/m1/s1
InChIKeyYWVHFVYYQUHPNA-JHEVNIALSA-N
MW281.29 g/mol
LogP0.22
Rot. Bonds2

About (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol

(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol (PubChem CID 58069382) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
PubChem CID58069382
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
SMILESC[C@@]1(c2ccc3c(N)ccnn23)O[C@H](CO)[C@@H](O)[C@H]1F
InChIInChI=1S/C13H16FN3O3/c1-13(12(14)11(19)9(6-18)20-13)10-3-2-8-7(15)4-5-16-17(8)10/h2-5,9,11-12,18-19H,6,15H2,1H3/t9-,11-,12-,13+/m1/s1
InChIKeyYWVHFVYYQUHPNA-JHEVNIALSA-N
XLogP0.22
TPSA93.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol (CID 58069382) is (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol is C[C@@]1(c2ccc3c(N)ccnn23)O[C@H](CO)[C@@H](O)[C@H]1F.
What is the InChIKey of (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol?
The InChIKey is YWVHFVYYQUHPNA-JHEVNIALSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-13(12(14)11(19)9(6-18)20-13)10-3-2-8-7(15)4-5-16-17(8)10/h2-5,9,11-12,18-19H,6,15H2,1H3/t9-,11-,12-,13+/m1/s1.
What are the key properties of (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol?
(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol has a molecular weight of 281.29 g/mol, XLogP of 0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol is sourced from PubChem (CID 58069382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).