3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile

C29H24F6N4O4S — CID 162694782

IUPAC3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN2c3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N(S(=O)(=O)c3cccc(CC(F)(F)F)c3)C[C@@H]2C1
InChIInChI=1S/C29H24F6N4O4S/c30-21-11-20(12-23(14-21)43-28(31)32)19-4-5-25-26(13-19)39(17-22-16-37(8-9-38(22)25)27(40)6-7-36)44(41,42)24-3-1-2-18(10-24)15-29(33,34)35/h1-5,10-14,22,28H,6,8-9,15-17H2/t22-/m0/s1
InChIKeyMIPJHJZQCGVTLL-QFIPXVFZSA-N
MW638.59 g/mol
LogP5.34
Rot. Bonds7

About 3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile

3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile (PubChem CID 162694782) has the molecular formula C29H24F6N4O4S and a molecular weight of 638.59 g/mol. Its IUPAC name is 3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile
PubChem CID162694782
Molecular FormulaC29H24F6N4O4S
Molecular Weight638.59 g/mol
Exact Mass638.14
IUPAC Name3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN2c3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N(S(=O)(=O)c3cccc(CC(F)(F)F)c3)C[C@@H]2C1
InChIInChI=1S/C29H24F6N4O4S/c30-21-11-20(12-23(14-21)43-28(31)32)19-4-5-25-26(13-19)39(17-22-16-37(8-9-38(22)25)27(40)6-7-36)44(41,42)24-3-1-2-18(10-24)15-29(33,34)35/h1-5,10-14,22,28H,6,8-9,15-17H2/t22-/m0/s1
InChIKeyMIPJHJZQCGVTLL-QFIPXVFZSA-N
XLogP5.34
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.59
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile with MolForge

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Related Compounds

(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
CID 154658488
(2R)-2-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid
CID 163648450
(3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 155021247
(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline
CID 163978836
(6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline
CID 166937052
(6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 163484800
2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetic acid
CID 163530697
6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline
CID 155021174
2-[(4aS)-8-(3-cyano-2-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid;2-[(4aS)-8-(3-cyano-5-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid;2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetic acid;(2R)-3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol
CID 163476891
2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid
CID 138596571
(2R,3R,4S,5S,6R)-2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163410805
2-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[[2-oxo-5-(trifluoromethyl)-3H-pyridin-3-yl]sulfonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid
CID 155021165

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile (CID 162694782) is 3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCN2c3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N(S(=O)(=O)c3cccc(CC(F)(F)F)c3)C[C@@H]2C1.
What is the InChIKey of 3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile?
The InChIKey is MIPJHJZQCGVTLL-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H24F6N4O4S/c30-21-11-20(12-23(14-21)43-28(31)32)19-4-5-25-26(13-19)39(17-22-16-37(8-9-38(22)25)27(40)6-7-36)44(41,42)24-3-1-2-18(10-24)15-29(33,34)35/h1-5,10-14,22,28H,6,8-9,15-17H2/t22-/m0/s1.
What are the key properties of 3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile?
3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile has a molecular weight of 638.59 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 162694782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).