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

C20H19F3N4O3S — CID 89466357

IUPAC5-[[(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
SMILESN#Cc1ccc(O[C@@H]2C[C@H]3CN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CCN3C2)cn1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)14-2-1-3-19(8-14)31(28,29)27-7-6-26-13-18(9-16(26)12-27)30-17-5-4-15(10-24)25-11-17/h1-5,8,11,16,18H,6-7,9,12-13H2/t16-,18+/m0/s1
InChIKeyHWYRFAUCUVYSKG-FUHWJXTLSA-N
MW452.46 g/mol
LogP2.50
Rot. Bonds4

About 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

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 (PubChem CID 89466357) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID89466357
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name5-[[(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
SMILESN#Cc1ccc(O[C@@H]2C[C@H]3CN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CCN3C2)cn1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)14-2-1-3-19(8-14)31(28,29)27-7-6-26-13-18(9-16(26)12-27)30-17-5-4-15(10-24)25-11-17/h1-5,8,11,16,18H,6-7,9,12-13H2/t16-,18+/m0/s1
InChIKeyHWYRFAUCUVYSKG-FUHWJXTLSA-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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(O[C@@H]2C[C@H]3CN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CCN3C2)cn1.
What is the InChIKey of 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?
The InChIKey is HWYRFAUCUVYSKG-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c21-20(22,23)14-2-1-3-19(8-14)31(28,29)27-7-6-26-13-18(9-16(26)12-27)30-17-5-4-15(10-24)25-11-17/h1-5,8,11,16,18H,6-7,9,12-13H2/t16-,18+/m0/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 89466357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).