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

C26H22F6N4O6S — CID 155021165

About 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

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 (PubChem CID 155021165) has the molecular formula C26H22F6N4O6S and a molecular weight of 632.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155021165
• Molecular Formula: C26H22F6N4O6S
• Molecular Weight: 632.54 g/mol
• Exact Mass: 632.12
• IUPAC Name: 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
• SMILES: O=C(O)CN1CCN2c3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N(S(=O)(=O)C3C=C(C(F)(F)F)C=NC3=O)C[C@@H]2C1
• InChI: InChI=1S/C26H22F6N4O6S/c27-17-5-15(6-19(9-17)42-25(28)29)14-1-2-20-21(7-14)36(12-18-11-34(13-23(37)38)3-4-35(18)20)43(40,41)22-8-16(26(30,31)32)10-33-24(22)39/h1-2,5-10,18,22,25H,3-4,11-13H2,(H,37,38)/t18-,22?/m0/s1
• InChIKey: HJQMFZMTUHKDGP-HXBUSHRASA-N
• XLogP: 3.29
• TPSA: 119.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.54
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(O)CN1CCN2c3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N(S(=O)(=O)C3C=C(C(F)(F)F)C=NC3=O)C[C@@H]2C1.

What is the InChIKey of 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?

The InChIKey is HJQMFZMTUHKDGP-HXBUSHRASA-N. The full InChI is InChI=1S/C26H22F6N4O6S/c27-17-5-15(6-19(9-17)42-25(28)29)14-1-2-20-21(7-14)36(12-18-11-34(13-23(37)38)3-4-35(18)20)43(40,41)22-8-16(26(30,31)32)10-33-24(22)39/h1-2,5-10,18,22,25H,3-4,11-13H2,(H,37,38)/t18-,22?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 632.54 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155021165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).