5-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile

C20H19F3N4O3S — CID 89480513

IUPAC5-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile
SMILESN#Cc1ccc(O[C@@H]2C[C@H]3C(S(=O)(=O)c4cccc(C(F)(F)F)c4)NCCN3C2)cn1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)13-2-1-3-17(8-13)31(28,29)19-18-9-16(12-27(18)7-6-25-19)30-15-5-4-14(10-24)26-11-15/h1-5,8,11,16,18-19,25H,6-7,9,12H2/t16-,18+,19?/m1/s1
InChIKeyXAISRWDUPRVYBG-FAZYOCGDSA-N
MW452.46 g/mol
LogP2.20
Rot. Bonds4

About 5-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile

5-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile (PubChem CID 89480513) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 5-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile
PubChem CID89480513
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name5-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile
SMILESN#Cc1ccc(O[C@@H]2C[C@H]3C(S(=O)(=O)c4cccc(C(F)(F)F)c4)NCCN3C2)cn1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)13-2-1-3-17(8-13)31(28,29)19-18-9-16(12-27(18)7-6-25-19)30-15-5-4-14(10-24)26-11-15/h1-5,8,11,16,18-19,25H,6-7,9,12H2/t16-,18+,19?/m1/s1
InChIKeyXAISRWDUPRVYBG-FAZYOCGDSA-N
XLogP2.20
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[6-(trifluoromethyl)pyridin-3-yl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71543922
(7R,8aS)-7-(6-cyclopropylpyridin-3-yl)oxy-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71543924
5-[[(7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile
CID 89466357
3-[[(7R,8aS)-7-[6-(trifluoromethyl)pyridin-3-yl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
CID 89466360
(7R,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-7-[6-(trifluoromethyl)pyridin-3-yl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 89466427
(7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[5-(trifluoromethyl)pyridin-3-yl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 89466447
(7S,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[6-(trifluoromethyl)pyridin-3-yl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 89466695
3-[[(7R,8aS)-7-[5-(trifluoromethyl)pyridin-2-yl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
CID 89466809
6-[[(7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-3-carbonitrile
CID 89466853
6-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-3-carbonitrile
CID 89480498
6-[[(7R,8aS)-7-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-3-carbonitrile
CID 89480499
5-[[(7R,8aS)-7-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile
CID 89480514

Frequently Asked Questions

What is the IUPAC name of 5-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile?
The IUPAC name of 5-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile (CID 89480513) is 5-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile is N#Cc1ccc(O[C@@H]2C[C@H]3C(S(=O)(=O)c4cccc(C(F)(F)F)c4)NCCN3C2)cn1.
What is the InChIKey of 5-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile?
The InChIKey is XAISRWDUPRVYBG-FAZYOCGDSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c21-20(22,23)13-2-1-3-17(8-13)31(28,29)19-18-9-16(12-27(18)7-6-25-19)30-15-5-4-14(10-24)26-11-15/h1-5,8,11,16,18-19,25H,6-7,9,12H2/t16-,18+,19?/m1/s1.
What are the key properties of 5-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile?
5-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile has a molecular weight of 452.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-2-carbonitrile is sourced from PubChem (CID 89480513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).