(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide

C26H22F6N4O4S — CID 155021152

IUPAC(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide
SMILESNC(=O)N1CCN2c3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1
InChIInChI=1S/C26H22F6N4O4S/c27-18-8-16(9-20(12-18)40-24(28)29)15-4-5-22-23(10-15)36(14-19-13-34(25(33)37)6-7-35(19)22)41(38,39)21-3-1-2-17(11-21)26(30,31)32/h1-5,8-12,19,24H,6-7,13-14H2,(H2,33,37)/t19-/m0/s1
InChIKeyWZZFEULHTLBPPO-IBGZPJMESA-N
MW600.54 g/mol
LogP4.89
Rot. Bonds5

About (4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide

(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide (PubChem CID 155021152) has the molecular formula C26H22F6N4O4S and a molecular weight of 600.54 g/mol. Its IUPAC name is (4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide
PubChem CID155021152
Molecular FormulaC26H22F6N4O4S
Molecular Weight600.54 g/mol
Exact Mass600.13
IUPAC Name(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide
SMILESNC(=O)N1CCN2c3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1
InChIInChI=1S/C26H22F6N4O4S/c27-18-8-16(9-20(12-18)40-24(28)29)15-4-5-22-23(10-15)36(14-19-13-34(25(33)37)6-7-35(19)22)41(38,39)21-3-1-2-17(11-21)26(30,31)32/h1-5,8-12,19,24H,6-7,13-14H2,(H2,33,37)/t19-/m0/s1
InChIKeyWZZFEULHTLBPPO-IBGZPJMESA-N
XLogP4.89
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide?
The IUPAC name of (4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide (CID 155021152) is (4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide.
What is the SMILES notation for (4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide?
The canonical SMILES for (4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide is NC(=O)N1CCN2c3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1.
What is the InChIKey of (4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide?
The InChIKey is WZZFEULHTLBPPO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22F6N4O4S/c27-18-8-16(9-20(12-18)40-24(28)29)15-4-5-22-23(10-15)36(14-19-13-34(25(33)37)6-7-35(19)22)41(38,39)21-3-1-2-17(11-21)26(30,31)32/h1-5,8-12,19,24H,6-7,13-14H2,(H2,33,37)/t19-/m0/s1.
What are the key properties of (4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide?
(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide has a molecular weight of 600.54 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide is sourced from PubChem (CID 155021152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).