2,2-difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate

C23H27F7N6O15S3 — CID 160792047

IUPAC2,2-difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)CS(=O)(=O)N(CC(F)F)c1nccnc1C(=O)OC.COC(=O)CS(=O)(=O)Nc1nccnc1C(=O)OC.O=S(=O)(OCC(F)F)C(F)(F)F
InChIInChI=1S/C11H13F2N3O6S.C9H11N3O6S.C3H3F5O3S/c1-21-8(17)6-23(19,20)16(5-7(12)13)10-9(11(18)22-2)14-3-4-15-10;1-17-6(13)5-19(15,16)12-8-7(9(14)18-2)10-3-4-11-8;4-2(5)1-11-12(9,10)3(6,7)8/h3-4,7H,5-6H2,1-2H3;3-4H,5H2,1-2H3,(H,11,12);2H,1H2
InChIKeySBYLFSJWUOXXCT-UHFFFAOYSA-N
MW856.68 g/mol
LogP0.13
Rot. Bonds15

About 2,2-difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate

2,2-difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate (PubChem CID 160792047) has the molecular formula C23H27F7N6O15S3 and a molecular weight of 856.68 g/mol. Its IUPAC name is 2,2-difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate
PubChem CID160792047
Molecular FormulaC23H27F7N6O15S3
Molecular Weight856.68 g/mol
Exact Mass856.06
IUPAC Name2,2-difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)CS(=O)(=O)N(CC(F)F)c1nccnc1C(=O)OC.COC(=O)CS(=O)(=O)Nc1nccnc1C(=O)OC.O=S(=O)(OCC(F)F)C(F)(F)F
InChIInChI=1S/C11H13F2N3O6S.C9H11N3O6S.C3H3F5O3S/c1-21-8(17)6-23(19,20)16(5-7(12)13)10-9(11(18)22-2)14-3-4-15-10;1-17-6(13)5-19(15,16)12-8-7(9(14)18-2)10-3-4-11-8;4-2(5)1-11-12(9,10)3(6,7)8/h3-4,7H,5-6H2,1-2H3;3-4H,5H2,1-2H3,(H,11,12);2H,1H2
InChIKeySBYLFSJWUOXXCT-UHFFFAOYSA-N
XLogP0.13
TPSA283.68 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.68
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate?
The IUPAC name of 2,2-difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate (CID 160792047) is 2,2-difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate?
The canonical SMILES for 2,2-difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate is COC(=O)CS(=O)(=O)N(CC(F)F)c1nccnc1C(=O)OC.COC(=O)CS(=O)(=O)Nc1nccnc1C(=O)OC.O=S(=O)(OCC(F)F)C(F)(F)F.
What is the InChIKey of 2,2-difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate?
The InChIKey is SBYLFSJWUOXXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O6S.C9H11N3O6S.C3H3F5O3S/c1-21-8(17)6-23(19,20)16(5-7(12)13)10-9(11(18)22-2)14-3-4-15-10;1-17-6(13)5-19(15,16)12-8-7(9(14)18-2)10-3-4-11-8;4-2(5)1-11-12(9,10)3(6,7)8/h3-4,7H,5-6H2,1-2H3;3-4H,5H2,1-2H3,(H,11,12);2H,1H2.
What are the key properties of 2,2-difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate?
2,2-difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate has a molecular weight of 856.68 g/mol, XLogP of 0.13, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 160792047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).