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

C27H27F3N4O6S — CID 163622092

IUPAC2-[(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
SMILESCOc1ncc(C)cc1S(=O)(=O)N1C[C@@H]2CN(CC(=O)O)CCN2c2ccc(-c3cc(F)cc(OC(F)F)c3)cc21
InChIInChI=1S/C27H27F3N4O6S/c1-16-7-24(26(39-2)31-12-16)41(37,38)34-14-20-13-32(15-25(35)36)5-6-33(20)22-4-3-17(10-23(22)34)18-8-19(28)11-21(9-18)40-27(29)30/h3-4,7-12,20,27H,5-6,13-15H2,1-2H3,(H,35,36)/t20-/m0/s1
InChIKeySBVXRHWOFZZWBS-FQEVSTJZSA-N
MW592.60 g/mol
LogP3.59
Rot. Bonds8

About 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

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 (PubChem CID 163622092) has the molecular formula C27H27F3N4O6S and a molecular weight of 592.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID163622092
Molecular FormulaC27H27F3N4O6S
Molecular Weight592.60 g/mol
Exact Mass592.16
IUPAC Name2-[(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
SMILESCOc1ncc(C)cc1S(=O)(=O)N1C[C@@H]2CN(CC(=O)O)CCN2c2ccc(-c3cc(F)cc(OC(F)F)c3)cc21
InChIInChI=1S/C27H27F3N4O6S/c1-16-7-24(26(39-2)31-12-16)41(37,38)34-14-20-13-32(15-25(35)36)5-6-33(20)22-4-3-17(10-23(22)34)18-8-19(28)11-21(9-18)40-27(29)30/h3-4,7-12,20,27H,5-6,13-15H2,1-2H3,(H,35,36)/t20-/m0/s1
InChIKeySBVXRHWOFZZWBS-FQEVSTJZSA-N
XLogP3.59
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.60
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncc(C)cc1S(=O)(=O)N1C[C@@H]2CN(CC(=O)O)CCN2c2ccc(-c3cc(F)cc(OC(F)F)c3)cc21.
What is the InChIKey of 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?
The InChIKey is SBVXRHWOFZZWBS-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27F3N4O6S/c1-16-7-24(26(39-2)31-12-16)41(37,38)34-14-20-13-32(15-25(35)36)5-6-33(20)22-4-3-17(10-23(22)34)18-8-19(28)11-21(9-18)40-27(29)30/h3-4,7-12,20,27H,5-6,13-15H2,1-2H3,(H,35,36)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 592.60 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163622092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).