1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C11H15FN4 — CID 103198233

IUPAC1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESFc1cnc(N2CCCC3CNCC32)nc1
InChIInChI=1S/C11H15FN4/c12-9-5-14-11(15-6-9)16-3-1-2-8-4-13-7-10(8)16/h5-6,8,10,13H,1-4,7H2
InChIKeyMGDYNJJLFLVNKN-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.80
Rot. Bonds1

About 1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 103198233) has the molecular formula C11H15FN4 and a molecular weight of 222.27 g/mol. Its IUPAC name is 1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID103198233
Molecular FormulaC11H15FN4
Molecular Weight222.27 g/mol
Exact Mass222.13
IUPAC Name1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESFc1cnc(N2CCCC3CNCC32)nc1
InChIInChI=1S/C11H15FN4/c12-9-5-14-11(15-6-9)16-3-1-2-8-4-13-7-10(8)16/h5-6,8,10,13H,1-4,7H2
InChIKeyMGDYNJJLFLVNKN-UHFFFAOYSA-N
XLogP0.80
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 103198233) is 1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is Fc1cnc(N2CCCC3CNCC32)nc1.
What is the InChIKey of 1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is MGDYNJJLFLVNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN4/c12-9-5-14-11(15-6-9)16-3-1-2-8-4-13-7-10(8)16/h5-6,8,10,13H,1-4,7H2.
What are the key properties of 1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 222.27 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 103198233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).