(1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane

C10H11F3N4 — CID 70813610

IUPAC(1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1cncc(N2C[C@@H]3C[C@H]2CN3)n1
InChIInChI=1S/C10H11F3N4/c11-10(12,13)8-3-14-4-9(16-8)17-5-6-1-7(17)2-15-6/h3-4,6-7,15H,1-2,5H2/t6-,7-/m0/s1
InChIKeyKYQAAVFOVPTUEB-BQBZGAKWSA-N
MW244.22 g/mol
LogP1.05
Rot. Bonds1

About (1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 70813610) has the molecular formula C10H11F3N4 and a molecular weight of 244.22 g/mol. Its IUPAC name is (1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID70813610
Molecular FormulaC10H11F3N4
Molecular Weight244.22 g/mol
Exact Mass244.09
IUPAC Name(1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1cncc(N2C[C@@H]3C[C@H]2CN3)n1
InChIInChI=1S/C10H11F3N4/c11-10(12,13)8-3-14-4-9(16-8)17-5-6-1-7(17)2-15-6/h3-4,6-7,15H,1-2,5H2/t6-,7-/m0/s1
InChIKeyKYQAAVFOVPTUEB-BQBZGAKWSA-N
XLogP1.05
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane (CID 70813610) is (1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane is FC(F)(F)c1cncc(N2C[C@@H]3C[C@H]2CN3)n1.
What is the InChIKey of (1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is KYQAAVFOVPTUEB-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H11F3N4/c11-10(12,13)8-3-14-4-9(16-8)17-5-6-1-7(17)2-15-6/h3-4,6-7,15H,1-2,5H2/t6-,7-/m0/s1.
What are the key properties of (1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 244.22 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 70813610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).