methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate

C16H13BrF5N3O4S — CID 87086486

IUPACmethyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C16H13BrF5N3O4S/c1-29-15(26)13-14(24-5-4-23-13)25(7-12(18)19)30(27,28)8-9-2-3-10(17)6-11(9)16(20,21)22/h2-6,12H,7-8H2,1H3
InChIKeyCOBLSBBTXLBSSM-UHFFFAOYSA-N
MW518.26 g/mol
LogP3.65
Rot. Bonds7

About methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate

methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate (PubChem CID 87086486) has the molecular formula C16H13BrF5N3O4S and a molecular weight of 518.26 g/mol. Its IUPAC name is methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
PubChem CID87086486
Molecular FormulaC16H13BrF5N3O4S
Molecular Weight518.26 g/mol
Exact Mass516.97
IUPAC Namemethyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C16H13BrF5N3O4S/c1-29-15(26)13-14(24-5-4-23-13)25(7-12(18)19)30(27,28)8-9-2-3-10(17)6-11(9)16(20,21)22/h2-6,12H,7-8H2,1H3
InChIKeyCOBLSBBTXLBSSM-UHFFFAOYSA-N
XLogP3.65
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.26
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate (CID 87086486) is methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate is COC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The InChIKey is COBLSBBTXLBSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF5N3O4S/c1-29-15(26)13-14(24-5-4-23-13)25(7-12(18)19)30(27,28)8-9-2-3-10(17)6-11(9)16(20,21)22/h2-6,12H,7-8H2,1H3.
What are the key properties of methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate has a molecular weight of 518.26 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate is sourced from PubChem (CID 87086486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).