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

C20H19F3N4O3S — CID 89466360

IUPAC3-[[(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN3C[C@H](Oc4ccc(C(F)(F)F)nc4)C[C@H]3C2)c1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)19-5-4-16(11-25-19)30-17-9-15-12-27(7-6-26(15)13-17)31(28,29)18-3-1-2-14(8-18)10-24/h1-5,8,11,15,17H,6-7,9,12-13H2/t15-,17+/m0/s1
InChIKeyZKOBJZOHDFAHAM-DOTOQJQBSA-N
MW452.46 g/mol
LogP2.50
Rot. Bonds4

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

3-[[(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile (PubChem CID 89466360) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 3-[[(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
PubChem CID89466360
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name3-[[(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN3C[C@H](Oc4ccc(C(F)(F)F)nc4)C[C@H]3C2)c1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)19-5-4-16(11-25-19)30-17-9-15-12-27(7-6-26(15)13-17)31(28,29)18-3-1-2-14(8-18)10-24/h1-5,8,11,15,17H,6-7,9,12-13H2/t15-,17+/m0/s1
InChIKeyZKOBJZOHDFAHAM-DOTOQJQBSA-N
XLogP2.50
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-{[2-(Morpholine-4-carbonyl)-4-(pyridin-3-yloxy)pyrrolidin-1-YL]sulfonyl}benzonitrile
CID 110198712
(1R,5S)-8-((3-fluorobenzyl)sulfonyl)-3-(pyridin-3-yloxy)-8-azabicyclo[3.2.1]octane
CID 119103744
3-{[1-(2,3-Dihydro-1H-indene-5-sulfonyl)-4,4-difluoropyrrolidin-2-YL]methoxy}pyridine
CID 124040320
2-[[[1-[3-(Trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]pyridine-4-carbonitrile
CID 57992643
2-[[[1-[4-(Trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]pyridine-4-carbonitrile
CID 57992869
2-[[[1-[2-(Trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]pyridine-4-carbonitrile
CID 57993041
(7R,8aS)-7-[6-(trifluoromethyl)pyridin-3-yl]oxy-2-[6-(trifluoromethyl)pyridin-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71543734
(7R,8aS)-7-[6-chloro-5-(trifluoromethyl)pyridin-3-yl]oxy-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71543864
(7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[5-(trifluoromethyl)pyridin-2-yl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71543865
(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-bromopyridin-3-yl)oxy-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71543923
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile?
The IUPAC name of 3-[[(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile (CID 89466360) is 3-[[(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 3-[[(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile?
The canonical SMILES for 3-[[(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)N2CCN3C[C@H](Oc4ccc(C(F)(F)F)nc4)C[C@H]3C2)c1.
What is the InChIKey of 3-[[(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile?
The InChIKey is ZKOBJZOHDFAHAM-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c21-20(22,23)19-5-4-16(11-25-19)30-17-9-15-12-27(7-6-26(15)13-17)31(28,29)18-3-1-2-14(8-18)10-24/h1-5,8,11,15,17H,6-7,9,12-13H2/t15-,17+/m0/s1.
What are the key properties of 3-[[(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile?
3-[[(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile has a molecular weight of 452.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7R,8aS)-7-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 89466360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).