methyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate

C17H13F8N3O4S — CID 87086574

IUPACmethyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C17H13F8N3O4S/c1-32-15(29)13-14(27-6-5-26-13)28(7-12(18)19)33(30,31)8-9-10(16(20,21)22)3-2-4-11(9)17(23,24)25/h2-6,12H,7-8H2,1H3
InChIKeyQTCNELZUYVVPQR-UHFFFAOYSA-N
MW507.36 g/mol
LogP3.90
Rot. Bonds7

About methyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate

methyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate (PubChem CID 87086574) has the molecular formula C17H13F8N3O4S and a molecular weight of 507.36 g/mol. Its IUPAC name is methyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
PubChem CID87086574
Molecular FormulaC17H13F8N3O4S
Molecular Weight507.36 g/mol
Exact Mass507.05
IUPAC Namemethyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C17H13F8N3O4S/c1-32-15(29)13-14(27-6-5-26-13)28(7-12(18)19)33(30,31)8-9-10(16(20,21)22)3-2-4-11(9)17(23,24)25/h2-6,12H,7-8H2,1H3
InChIKeyQTCNELZUYVVPQR-UHFFFAOYSA-N
XLogP3.90
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate (CID 87086574) is methyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate is COC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of methyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The InChIKey is QTCNELZUYVVPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F8N3O4S/c1-32-15(29)13-14(27-6-5-26-13)28(7-12(18)19)33(30,31)8-9-10(16(20,21)22)3-2-4-11(9)17(23,24)25/h2-6,12H,7-8H2,1H3.
What are the key properties of methyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
methyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate has a molecular weight of 507.36 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate is sourced from PubChem (CID 87086574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).