(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

C28H28F3N3O5S — CID 163648450

About (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

(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 (PubChem CID 163648450) has the molecular formula C28H28F3N3O5S and a molecular weight of 575.61 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163648450
• Molecular Formula: C28H28F3N3O5S
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.17
• IUPAC Name: (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
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@@H]3CN([C@H](C)C(=O)O)CCN3c3ccc(-c4cc(F)cc(OC(F)F)c4)cc32)c1
• InChI: InChI=1S/C28H28F3N3O5S/c1-17-4-3-5-24(10-17)40(37,38)34-16-22-15-32(18(2)27(35)36)8-9-33(22)25-7-6-19(13-26(25)34)20-11-21(29)14-23(12-20)39-28(30)31/h3-7,10-14,18,22,28H,8-9,15-16H2,1-2H3,(H,35,36)/t18-,22+/m1/s1
• InChIKey: YCYSQPJESVCITO-GCJKJVERSA-N
• XLogP: 4.58
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cccc(S(=O)(=O)N2C[C@@H]3CN([C@H](C)C(=O)O)CCN3c3ccc(-c4cc(F)cc(OC(F)F)c4)cc32)c1.

What is the InChIKey of (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?

The InChIKey is YCYSQPJESVCITO-GCJKJVERSA-N. The full InChI is InChI=1S/C28H28F3N3O5S/c1-17-4-3-5-24(10-17)40(37,38)34-16-22-15-32(18(2)27(35)36)8-9-33(22)25-7-6-19(13-26(25)34)20-11-21(29)14-23(12-20)39-28(30)31/h3-7,10-14,18,22,28H,8-9,15-16H2,1-2H3,(H,35,36)/t18-,22+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 575.61 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 163648450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).