(7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C22H22F6N4O3S — CID 71544329

About (7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 71544329) has the molecular formula C22H22F6N4O3S and a molecular weight of 536.50 g/mol. Its IUPAC name is (7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

• Compound Name: (7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
• PubChem CID: 71544329
• Molecular Formula: C22H22F6N4O3S
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.13
• IUPAC Name: (7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
• SMILES: O=S(=O)(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCN2C[C@H](Oc3cnc(C4CC4)cn3)C[C@H]2C1
• InChI: InChI=1S/C22H22F6N4O3S/c23-21(24,25)14-3-4-17(22(26,27)28)19(7-14)36(33,34)32-6-5-31-12-16(8-15(31)11-32)35-20-10-29-18(9-30-20)13-1-2-13/h3-4,7,9-10,13,15-16H,1-2,5-6,8,11-12H2/t15-,16+/m0/s1
• InChIKey: AKQVJHKDXJKXGM-JKSUJKDBSA-N
• XLogP: 3.92
• TPSA: 75.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?

The IUPAC name of (7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 71544329) is (7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

What is the SMILES notation for (7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?

The canonical SMILES for (7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is O=S(=O)(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCN2C[C@H](Oc3cnc(C4CC4)cn3)C[C@H]2C1.

What is the InChIKey of (7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?

The InChIKey is AKQVJHKDXJKXGM-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H22F6N4O3S/c23-21(24,25)14-3-4-17(22(26,27)28)19(7-14)36(33,34)32-6-5-31-12-16(8-15(31)11-32)35-20-10-29-18(9-30-20)13-1-2-13/h3-4,7,9-10,13,15-16H,1-2,5-6,8,11-12H2/t15-,16+/m0/s1.

What are the key properties of (7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?

(7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 536.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 71544329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).