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

C19H19BrF3N3O3S — CID 71543923

IUPAC(7R,8aS)-7-[(6-bromo-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(Br)nc3)C[C@H]2C1
InChIInChI=1S/C19H19BrF3N3O3S/c20-18-5-4-15(10-24-18)29-16-9-14-11-26(7-6-25(14)12-16)30(27,28)17-3-1-2-13(8-17)19(21,22)23/h1-5,8,10,14,16H,6-7,9,11-12H2/t14-,16+/m0/s1
InChIKeyYYTFKPMKMQBSCC-GOEBONIOSA-N
MW506.34 g/mol
LogP3.39
Rot. Bonds4

About (7R,8aS)-7-[(6-bromo-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-bromo-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 71543923) has the molecular formula C19H19BrF3N3O3S and a molecular weight of 506.34 g/mol. Its IUPAC name is (7R,8aS)-7-[(6-bromo-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-bromo-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID71543923
Molecular FormulaC19H19BrF3N3O3S
Molecular Weight506.34 g/mol
Exact Mass505.03
IUPAC Name(7R,8aS)-7-[(6-bromo-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(Br)nc3)C[C@H]2C1
InChIInChI=1S/C19H19BrF3N3O3S/c20-18-5-4-15(10-24-18)29-16-9-14-11-26(7-6-25(14)12-16)30(27,28)17-3-1-2-13(8-17)19(21,22)23/h1-5,8,10,14,16H,6-7,9,11-12H2/t14-,16+/m0/s1
InChIKeyYYTFKPMKMQBSCC-GOEBONIOSA-N
XLogP3.39
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (7R,8aS)-7-[(6-bromo-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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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-[(6-bromo-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-bromo-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 71543923) is (7R,8aS)-7-[(6-bromo-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-bromo-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-bromo-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(Br)nc3)C[C@H]2C1.
What is the InChIKey of (7R,8aS)-7-[(6-bromo-3-pyridinyl)oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is YYTFKPMKMQBSCC-GOEBONIOSA-N. The full InChI is InChI=1S/C19H19BrF3N3O3S/c20-18-5-4-15(10-24-18)29-16-9-14-11-26(7-6-25(14)12-16)30(27,28)17-3-1-2-13(8-17)19(21,22)23/h1-5,8,10,14,16H,6-7,9,11-12H2/t14-,16+/m0/s1.
What are the key properties of (7R,8aS)-7-[(6-bromo-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-bromo-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 506.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-[(6-bromo-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 71543923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).