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

C20H19F3N4O3S — CID 89466853

IUPAC6-[[(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
SMILESN#Cc1ccc(O[C@@H]2C[C@H]3CN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CCN3C2)nc1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)15-2-1-3-18(8-15)31(28,29)27-7-6-26-13-17(9-16(26)12-27)30-19-5-4-14(10-24)11-25-19/h1-5,8,11,16-17H,6-7,9,12-13H2/t16-,17+/m0/s1
InChIKeyPRMFBHJEZWZNGY-DLBZAZTESA-N
MW452.46 g/mol
LogP2.50
Rot. Bonds4

About 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

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 (PubChem CID 89466853) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[(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
PubChem CID89466853
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name6-[[(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
SMILESN#Cc1ccc(O[C@@H]2C[C@H]3CN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CCN3C2)nc1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)15-2-1-3-18(8-15)31(28,29)27-7-6-26-13-17(9-16(26)12-27)30-19-5-4-14(10-24)11-25-19/h1-5,8,11,16-17H,6-7,9,12-13H2/t16-,17+/m0/s1
InChIKeyPRMFBHJEZWZNGY-DLBZAZTESA-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 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 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

US11414402, Example 25
CID 137352875
4-[(5-Morpholin-4-ylsulfonyl-2-pyridinyl)oxy]benzonitrile
CID 24979086
2-((1-((2,6-Difluorophenyl)sulfonyl)piperidin-4-yl)oxy)nicotinonitrile
CID 71799063
5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide
CID 166004444
2-((1-((3-(Trifluoromethyl)phenyl)sulfonyl)piperidin-4-yl)oxy)pyridine
CID 71798683
6-((1-((4-(Trifluoromethoxy)phenyl)sulfonyl)piperidin-4-yl)oxy)nicotinonitrile
CID 71799133
2-[(3S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]oxypyridine-4-carbonitrile
CID 129528227
2-(4-Fluorophenyl)sulfonyl-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane
CID 131656025
1-(4-(trifluoromethyl)phenylsulfonyl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carbonitrile
CID 57896658
1-[4-(1,1,2-Trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile
CID 67243728
1-[4-(2,2,2-Trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile
CID 67243729
1-[4-(1,2,2-Trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile
CID 67243730

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(O[C@@H]2C[C@H]3CN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CCN3C2)nc1.
What is the InChIKey of 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?
The InChIKey is PRMFBHJEZWZNGY-DLBZAZTESA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c21-20(22,23)15-2-1-3-18(8-15)31(28,29)27-7-6-26-13-17(9-16(26)12-27)30-19-5-4-14(10-24)11-25-19/h1-5,8,11,16-17H,6-7,9,12-13H2/t16-,17+/m0/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 89466853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).