tert-butyl 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylate

C16H19BrF3N3O2 — CID 67297502

IUPACtert-butyl 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)=NC(c2cc(Br)ccc2F)(C(F)F)C1
InChIInChI=1S/C16H19BrF3N3O2/c1-15(2,3)25-14(24)23-7-12(21)22-16(8-23,13(19)20)10-6-9(17)4-5-11(10)18/h4-6,13H,7-8H2,1-3H3,(H2,21,22)
InChIKeyXSZSQQKHWKCLRA-UHFFFAOYSA-N
MW422.25 g/mol
LogP3.66
Rot. Bonds2

About tert-butyl 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylate

tert-butyl 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylate (PubChem CID 67297502) has the molecular formula C16H19BrF3N3O2 and a molecular weight of 422.25 g/mol. Its IUPAC name is tert-butyl 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylate
PubChem CID67297502
Molecular FormulaC16H19BrF3N3O2
Molecular Weight422.25 g/mol
Exact Mass421.06
IUPAC Nametert-butyl 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)=NC(c2cc(Br)ccc2F)(C(F)F)C1
InChIInChI=1S/C16H19BrF3N3O2/c1-15(2,3)25-14(24)23-7-12(21)22-16(8-23,13(19)20)10-6-9(17)4-5-11(10)18/h4-6,13H,7-8H2,1-3H3,(H2,21,22)
InChIKeyXSZSQQKHWKCLRA-UHFFFAOYSA-N
XLogP3.66
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-3-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-2H-pyrazin-6-one
CID 57514208
3-Amino-5-(5-bromo-2-fluoro-phenyl)-1,5-dimethyl-5,6-dihydro-1H-pyrazin-2-one
CID 57514219
tert-butyl N-[2-(5-bromo-2-fluorophenyl)-2-(methylamino)propyl]carbamate
CID 66631353
3-(5-Bromo-2-fluoro-phenyl)-5-tert-butoxycarbonylamino-3-difluoromethyl-3,6-dihydro-2H-pyrazine-1-carboxylic acid tert-butyl ester
CID 67297468
3-(5-Bromo-2-fluoro-phenyl)-3-difluoromethyl-5-oxo-piperazine-1-carboxylic acid tert-butyl ester
CID 67297761
tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
CID 68089784
[6-(5-Bromo-2-fluoro-phenyl)-4,6-dimethyl-5-oxo-3,4,5,6-tetrahydro-pyrazin-2-yl]-carbamic acid tert-butyl ester
CID 68109849
[1-Aminomethyl-1-(5-bromo-2-fluoro-phenyl)-2,2-difluoro-ethyl]-carbamic acid tert-butyl ester
CID 86673187
3-(5-Bromo-2-fluoro-phenyl)-3-difluoromethyl-5-thioxo-piperazine-1-carboxylic acid tert-butyl ester
CID 86673190
tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate
CID 88593909
tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate
CID 141299448
Tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylpiperazine-1-carboxylate
CID 141299453

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylate (CID 67297502) is tert-butyl 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N)=NC(c2cc(Br)ccc2F)(C(F)F)C1.
What is the InChIKey of tert-butyl 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylate?
The InChIKey is XSZSQQKHWKCLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF3N3O2/c1-15(2,3)25-14(24)23-7-12(21)22-16(8-23,13(19)20)10-6-9(17)4-5-11(10)18/h4-6,13H,7-8H2,1-3H3,(H2,21,22).
What are the key properties of tert-butyl 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylate?
tert-butyl 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylate has a molecular weight of 422.25 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazine-1-carboxylate is sourced from PubChem (CID 67297502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).