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

C110H95F20N13O19S4 — CID 163476891

IUPAC2-[(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
SMILESN#Cc1cc(F)cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@@H]2CN(CC(=O)O)CCN32)c1.N#Cc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@@H]2CN(CC(=O)O)CCN32)c1F.O=C(O)COC1CCN2c3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1.O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H]2CN(C[C@@H](O)CO)CCN2c2ccc(-c3cc(F)cc(OC(F)F)c3)cc21
InChIInChI=1S/C28H27F6N3O5S.C28H24F6N2O6S.2C27H22F4N4O4S/c29-20-8-18(9-23(12-20)42-27(30)31)17-4-5-25-26(10-17)37(14-21-13-35(6-7-36(21)25)15-22(39)16-38)43(40,41)24-3-1-2-19(11-24)28(32,33)34;29-19-8-17(9-22(12-19)42-27(30)31)16-4-5-24-25(10-16)36(14-20-13-21(6-7-35(20)24)41-15-26(37)38)43(39,40)23-3-1-2-18(11-23)28(32,33)34;28-26-18(13-32)3-1-6-22(26)17-7-8-23-24(11-17)35(15-20-14-33(16-25(36)37)9-10-34(20)23)40(38,39)21-5-2-4-19(12-21)27(29,30)31;28-21-9-17(13-32)8-19(10-21)18-4-5-24-25(11-18)35(15-22-14-33(16-26(36)37)6-7-34(22)24)40(38,39)23-3-1-2-20(12-23)27(29,30)31/h1-5,8-12,21-22,27,38-39H,6-7,13-16H2;1-5,8-12,20-21,27H,6-7,13-15H2,(H,37,38);1-8,11-12,20H,9-10,14-16H2,(H,36,37);1-5,8-12,22H,6-7,14-16H2,(H,36,37)/t21-,22+;20-,21?;20-;22-/m0000/s1
InChIKeyCBEXVYDAOTUTFN-PCNJUWHYSA-N
MW2411.27 g/mol
LogP18.26
Rot. Bonds26

About 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

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 (PubChem CID 163476891) has the molecular formula C110H95F20N13O19S4 and a molecular weight of 2411.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID163476891
Molecular FormulaC110H95F20N13O19S4
Molecular Weight2411.27 g/mol
Exact Mass2409.54
IUPAC Name2-[(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
SMILESN#Cc1cc(F)cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@@H]2CN(CC(=O)O)CCN32)c1.N#Cc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@@H]2CN(CC(=O)O)CCN32)c1F.O=C(O)COC1CCN2c3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1.O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H]2CN(C[C@@H](O)CO)CCN2c2ccc(-c3cc(F)cc(OC(F)F)c3)cc21
InChIInChI=1S/C28H27F6N3O5S.C28H24F6N2O6S.2C27H22F4N4O4S/c29-20-8-18(9-23(12-20)42-27(30)31)17-4-5-25-26(10-17)37(14-21-13-35(6-7-36(21)25)15-22(39)16-38)43(40,41)24-3-1-2-19(11-24)28(32,33)34;29-19-8-17(9-22(12-19)42-27(30)31)16-4-5-24-25(10-16)36(14-20-13-21(6-7-35(20)24)41-15-26(37)38)43(39,40)23-3-1-2-18(11-23)28(32,33)34;28-26-18(13-32)3-1-6-22(26)17-7-8-23-24(11-17)35(15-20-14-33(16-25(36)37)9-10-34(20)23)40(38,39)21-5-2-4-19(12-21)27(29,30)31;28-21-9-17(13-32)8-19(10-21)18-4-5-24-25(11-18)35(15-22-14-33(16-26(36)37)6-7-34(22)24)40(38,39)23-3-1-2-20(12-23)27(29,30)31/h1-5,8-12,21-22,27,38-39H,6-7,13-16H2;1-5,8-12,20-21,27H,6-7,13-15H2,(H,37,38);1-8,11-12,20H,9-10,14-16H2,(H,36,37);1-5,8-12,22H,6-7,14-16H2,(H,36,37)/t21-,22+;20-,21?;20-;22-/m0000/s1
InChIKeyCBEXVYDAOTUTFN-PCNJUWHYSA-N
XLogP18.26
TPSA399.83 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002411.27
LogP ≤ 518.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
(3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 155021247
2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid
CID 138596571
(2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol
CID 155021337
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
(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
(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
2-[(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetic acid
CID 163622092
(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc(F)cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@@H]2CN(CC(=O)O)CCN32)c1.N#Cc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@@H]2CN(CC(=O)O)CCN32)c1F.O=C(O)COC1CCN2c3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1.O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H]2CN(C[C@@H](O)CO)CCN2c2ccc(-c3cc(F)cc(OC(F)F)c3)cc21.
What is the InChIKey of 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?
The InChIKey is CBEXVYDAOTUTFN-PCNJUWHYSA-N. The full InChI is InChI=1S/C28H27F6N3O5S.C28H24F6N2O6S.2C27H22F4N4O4S/c29-20-8-18(9-23(12-20)42-27(30)31)17-4-5-25-26(10-17)37(14-21-13-35(6-7-36(21)25)15-22(39)16-38)43(40,41)24-3-1-2-19(11-24)28(32,33)34;29-19-8-17(9-22(12-19)42-27(30)31)16-4-5-24-25(10-16)36(14-20-13-21(6-7-35(20)24)41-15-26(37)38)43(39,40)23-3-1-2-18(11-23)28(32,33)34;28-26-18(13-32)3-1-6-22(26)17-7-8-23-24(11-17)35(15-20-14-33(16-25(36)37)9-10-34(20)23)40(38,39)21-5-2-4-19(12-21)27(29,30)31;28-21-9-17(13-32)8-19(10-21)18-4-5-24-25(11-18)35(15-22-14-33(16-26(36)37)6-7-34(22)24)40(38,39)23-3-1-2-20(12-23)27(29,30)31/h1-5,8-12,21-22,27,38-39H,6-7,13-16H2;1-5,8-12,20-21,27H,6-7,13-15H2,(H,37,38);1-8,11-12,20H,9-10,14-16H2,(H,36,37);1-5,8-12,22H,6-7,14-16H2,(H,36,37)/t21-,22+;20-,21?;20-;22-/m0000/s1.
What are the key properties of 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?
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 has a molecular weight of 2411.27 g/mol, XLogP of 18.26, 26 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163476891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).