4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile

C16H19FN6 — CID 155192420

IUPAC4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)C[C@@H]2CNCCN21
InChIInChI=1S/C16H19FN6/c1-11-9-21(10-13-7-19-4-5-22(11)13)15-3-2-12(6-18)23-16(15)14(17)8-20-23/h2-3,8,11,13,19H,4-5,7,9-10H2,1H3/t11-,13+/m1/s1
InChIKeyBRWQYNDOOFZAOL-YPMHNXCESA-N
MW314.37 g/mol
LogP0.83
Rot. Bonds1

About 4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile

4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile (PubChem CID 155192420) has the molecular formula C16H19FN6 and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile.

Molecular Properties

Compound Name4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
PubChem CID155192420
Molecular FormulaC16H19FN6
Molecular Weight314.37 g/mol
Exact Mass314.17
IUPAC Name4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)C[C@@H]2CNCCN21
InChIInChI=1S/C16H19FN6/c1-11-9-21(10-13-7-19-4-5-22(11)13)15-3-2-12(6-18)23-16(15)14(17)8-20-23/h2-3,8,11,13,19H,4-5,7,9-10H2,1H3/t11-,13+/m1/s1
InChIKeyBRWQYNDOOFZAOL-YPMHNXCESA-N
XLogP0.83
TPSA59.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile?
The IUPAC name of 4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile (CID 155192420) is 4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile.
What is the SMILES notation for 4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile?
The canonical SMILES for 4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile is C[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)C[C@@H]2CNCCN21.
What is the InChIKey of 4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile?
The InChIKey is BRWQYNDOOFZAOL-YPMHNXCESA-N. The full InChI is InChI=1S/C16H19FN6/c1-11-9-21(10-13-7-19-4-5-22(11)13)15-3-2-12(6-18)23-16(15)14(17)8-20-23/h2-3,8,11,13,19H,4-5,7,9-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of 4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile?
4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile has a molecular weight of 314.37 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile is sourced from PubChem (CID 155192420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).