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

C26H25F3N4O4S — CID 163487997

IUPAC(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3CN(C(N)=O)CCN3c3ccc(-c4cc(F)cc(OC(F)F)c4)cc32)c1
InChIInChI=1S/C26H25F3N4O4S/c1-16-3-2-4-22(9-16)38(35,36)33-15-20-14-31(26(30)34)7-8-32(20)23-6-5-17(12-24(23)33)18-10-19(27)13-21(11-18)37-25(28)29/h2-6,9-13,20,25H,7-8,14-15H2,1H3,(H2,30,34)/t20-/m0/s1
InChIKeyCKEXZIBLPQIFOM-FQEVSTJZSA-N
MW546.57 g/mol
LogP4.18
Rot. Bonds5

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

(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide (PubChem CID 163487997) has the molecular formula C26H25F3N4O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is (4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-(3-methylphenyl)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-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide
PubChem CID163487997
Molecular FormulaC26H25F3N4O4S
Molecular Weight546.57 g/mol
Exact Mass546.15
IUPAC Name(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3CN(C(N)=O)CCN3c3ccc(-c4cc(F)cc(OC(F)F)c4)cc32)c1
InChIInChI=1S/C26H25F3N4O4S/c1-16-3-2-4-22(9-16)38(35,36)33-15-20-14-31(26(30)34)7-8-32(20)23-6-5-17(12-24(23)33)18-10-19(27)13-21(11-18)37-25(28)29/h2-6,9-13,20,25H,7-8,14-15H2,1H3,(H2,30,34)/t20-/m0/s1
InChIKeyCKEXZIBLPQIFOM-FQEVSTJZSA-N
XLogP4.18
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-(3-methylphenyl)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-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide (CID 163487997) is (4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-(3-methylphenyl)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-methylphenyl)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-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide is Cc1cccc(S(=O)(=O)N2C[C@@H]3CN(C(N)=O)CCN3c3ccc(-c4cc(F)cc(OC(F)F)c4)cc32)c1.
What is the InChIKey of (4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide?
The InChIKey is CKEXZIBLPQIFOM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25F3N4O4S/c1-16-3-2-4-22(9-16)38(35,36)33-15-20-14-31(26(30)34)7-8-32(20)23-6-5-17(12-24(23)33)18-10-19(27)13-21(11-18)37-25(28)29/h2-6,9-13,20,25H,7-8,14-15H2,1H3,(H2,30,34)/t20-/m0/s1.
What are the key properties of (4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide?
(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide has a molecular weight of 546.57 g/mol, XLogP of 4.18, 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-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide is sourced from PubChem (CID 163487997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).