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

C20H19F3N4O3S — CID 89480498

IUPAC6-[[(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
SMILESN#Cc1ccc(O[C@@H]2C[C@H]3C(S(=O)(=O)c4cccc(C(F)(F)F)c4)NCCN3C2)nc1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)14-2-1-3-16(8-14)31(28,29)19-17-9-15(12-27(17)7-6-25-19)30-18-5-4-13(10-24)11-26-18/h1-5,8,11,15,17,19,25H,6-7,9,12H2/t15-,17+,19?/m1/s1
InChIKeyNPNKRXCBCFDSGP-GIAWROPOSA-N
MW452.46 g/mol
LogP2.20
Rot. Bonds4

About 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

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 (PubChem CID 89480498) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[(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
PubChem CID89480498
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name6-[[(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
SMILESN#Cc1ccc(O[C@@H]2C[C@H]3C(S(=O)(=O)c4cccc(C(F)(F)F)c4)NCCN3C2)nc1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)14-2-1-3-16(8-14)31(28,29)19-17-9-15(12-27(17)7-6-25-19)30-18-5-4-13(10-24)11-26-18/h1-5,8,11,15,17,19,25H,6-7,9,12H2/t15-,17+,19?/m1/s1
InChIKeyNPNKRXCBCFDSGP-GIAWROPOSA-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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(O[C@@H]2C[C@H]3C(S(=O)(=O)c4cccc(C(F)(F)F)c4)NCCN3C2)nc1.
What is the InChIKey of 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?
The InChIKey is NPNKRXCBCFDSGP-GIAWROPOSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c21-20(22,23)14-2-1-3-16(8-14)31(28,29)19-17-9-15(12-27(17)7-6-25-19)30-18-5-4-13(10-24)11-26-18/h1-5,8,11,15,17,19,25H,6-7,9,12H2/t15-,17+,19?/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 89480498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).