tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dihydropyrazine-1-carboxylate

C21H27BrF3N3O4 — CID 67297468

IUPACtert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dihydropyrazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1=NC(c2cc(Br)ccc2F)(C(F)F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H27BrF3N3O4/c1-19(2,3)31-17(29)26-15-10-28(18(30)32-20(4,5)6)11-21(27-15,16(24)25)13-9-12(22)7-8-14(13)23/h7-9,16H,10-11H2,1-6H3,(H,26,27,29)
InChIKeyVBSVQHYHUBWXJP-UHFFFAOYSA-N
MW522.36 g/mol
LogP5.22
Rot. Bonds2

About tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dihydropyrazine-1-carboxylate

tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dihydropyrazine-1-carboxylate (PubChem CID 67297468) has the molecular formula C21H27BrF3N3O4 and a molecular weight of 522.36 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dihydropyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dihydropyrazine-1-carboxylate
PubChem CID67297468
Molecular FormulaC21H27BrF3N3O4
Molecular Weight522.36 g/mol
Exact Mass521.11
IUPAC Nametert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dihydropyrazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1=NC(c2cc(Br)ccc2F)(C(F)F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H27BrF3N3O4/c1-19(2,3)31-17(29)26-15-10-28(18(30)32-20(4,5)6)11-21(27-15,16(24)25)13-9-12(22)7-8-14(13)23/h7-9,16H,10-11H2,1-6H3,(H,26,27,29)
InChIKeyVBSVQHYHUBWXJP-UHFFFAOYSA-N
XLogP5.22
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.36
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-2-(methylamino)propyl]carbamate
CID 57514203
[1-(5-Bromo-2-fluoro-phenyl)-1-methyl-2-methylamino-ethyl]-carbamic acid tert-butyl ester
CID 66631352
tert-butyl N-[2-(5-bromo-2-fluorophenyl)-2-(methylamino)propyl]carbamate
CID 66631353
5-Amino-3-(5-bromo-2-fluoro-phenyl)-3-difluoromethyl-3,6-dihydro-2H-pyrazine-1-carboxylic acid tert-butyl ester
CID 67297502
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-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate
CID 118191557
tert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate
CID 123949429
tert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate
CID 130348304

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dihydropyrazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dihydropyrazine-1-carboxylate (CID 67297468) is tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dihydropyrazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dihydropyrazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dihydropyrazine-1-carboxylate is CC(C)(C)OC(=O)NC1=NC(c2cc(Br)ccc2F)(C(F)F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dihydropyrazine-1-carboxylate?
The InChIKey is VBSVQHYHUBWXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrF3N3O4/c1-19(2,3)31-17(29)26-15-10-28(18(30)32-20(4,5)6)11-21(27-15,16(24)25)13-9-12(22)7-8-14(13)23/h7-9,16H,10-11H2,1-6H3,(H,26,27,29).
What are the key properties of tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dihydropyrazine-1-carboxylate?
tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dihydropyrazine-1-carboxylate has a molecular weight of 522.36 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dihydropyrazine-1-carboxylate is sourced from PubChem (CID 67297468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).