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

C19H18F6N4O3S — CID 71543734

IUPAC(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)n1)N1CCN2C[C@H](Oc3ccc(C(F)(F)F)nc3)C[C@H]2C1
InChIInChI=1S/C19H18F6N4O3S/c20-18(21,22)15-5-4-13(9-26-15)32-14-8-12-10-29(7-6-28(12)11-14)33(30,31)17-3-1-2-16(27-17)19(23,24)25/h1-5,9,12,14H,6-8,10-11H2/t12-,14+/m0/s1
InChIKeyPXKMPGBCSNLXCO-GXTWGEPZSA-N
MW496.43 g/mol
LogP3.04
Rot. Bonds4

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

(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 71543734) has the molecular formula C19H18F6N4O3S and a molecular weight of 496.43 g/mol. Its IUPAC name is (7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID71543734
Molecular FormulaC19H18F6N4O3S
Molecular Weight496.43 g/mol
Exact Mass496.10
IUPAC Name(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)n1)N1CCN2C[C@H](Oc3ccc(C(F)(F)F)nc3)C[C@H]2C1
InChIInChI=1S/C19H18F6N4O3S/c20-18(21,22)15-5-4-13(9-26-15)32-14-8-12-10-29(7-6-28(12)11-14)33(30,31)17-3-1-2-16(27-17)19(23,24)25/h1-5,9,12,14H,6-8,10-11H2/t12-,14+/m0/s1
InChIKeyPXKMPGBCSNLXCO-GXTWGEPZSA-N
XLogP3.04
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-[[6-(trifluoromethyl)-2-pyridinyl]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-(trifluoromethyl)-3-pyridinyl]oxy]-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 71543734) is (7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is O=S(=O)(c1cccc(C(F)(F)F)n1)N1CCN2C[C@H](Oc3ccc(C(F)(F)F)nc3)C[C@H]2C1.
What is the InChIKey of (7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is PXKMPGBCSNLXCO-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H18F6N4O3S/c20-18(21,22)15-5-4-13(9-26-15)32-14-8-12-10-29(7-6-28(12)11-14)33(30,31)17-3-1-2-16(27-17)19(23,24)25/h1-5,9,12,14H,6-8,10-11H2/t12-,14+/m0/s1.
What are the key properties of (7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 496.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 71543734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).