(7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C22H24F3N3O3S — CID 71543924

IUPAC(7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN2C[C@H](Oc3ccc(C4CC4)nc3)C[C@H]2C1
InChIInChI=1S/C22H24F3N3O3S/c23-22(24,25)16-2-1-3-20(10-16)32(29,30)28-9-8-27-14-19(11-17(27)13-28)31-18-6-7-21(26-12-18)15-4-5-15/h1-3,6-7,10,12,15,17,19H,4-5,8-9,11,13-14H2/t17-,19+/m0/s1
InChIKeyAQAPAFHLBASOJI-PKOBYXMFSA-N
MW467.51 g/mol
LogP3.50
Rot. Bonds5

About (7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 71543924) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is (7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID71543924
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC Name(7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN2C[C@H](Oc3ccc(C4CC4)nc3)C[C@H]2C1
InChIInChI=1S/C22H24F3N3O3S/c23-22(24,25)16-2-1-3-20(10-16)32(29,30)28-9-8-27-14-19(11-17(27)13-28)31-18-6-7-21(26-12-18)15-4-5-15/h1-3,6-7,10,12,15,17,19H,4-5,8-9,11,13-14H2/t17-,19+/m0/s1
InChIKeyAQAPAFHLBASOJI-PKOBYXMFSA-N
XLogP3.50
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 71543924) is (7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN2C[C@H](Oc3ccc(C4CC4)nc3)C[C@H]2C1.
What is the InChIKey of (7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is AQAPAFHLBASOJI-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c23-22(24,25)16-2-1-3-20(10-16)32(29,30)28-9-8-27-14-19(11-17(27)13-28)31-18-6-7-21(26-12-18)15-4-5-15/h1-3,6-7,10,12,15,17,19H,4-5,8-9,11,13-14H2/t17-,19+/m0/s1.
What are the key properties of (7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 467.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-[(6-cyclopropyl-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 71543924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).