tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate

C21H23BrFN5O2 — CID 118920739

IUPACtert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cnc(Br)c(-c3ccc(C#N)c(F)c3)n2)CC1
InChIInChI=1S/C21H23BrFN5O2/c1-21(2,3)30-20(29)26-15-6-8-28(9-7-15)17-12-25-19(22)18(27-17)13-4-5-14(11-24)16(23)10-13/h4-5,10,12,15H,6-9H2,1-3H3,(H,26,29)
InChIKeyBXIIQRPQHOWANA-UHFFFAOYSA-N
MW476.35 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate (PubChem CID 118920739) has the molecular formula C21H23BrFN5O2 and a molecular weight of 476.35 g/mol. Its IUPAC name is tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate
PubChem CID118920739
Molecular FormulaC21H23BrFN5O2
Molecular Weight476.35 g/mol
Exact Mass475.10
IUPAC Nametert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cnc(Br)c(-c3ccc(C#N)c(F)c3)n2)CC1
InChIInChI=1S/C21H23BrFN5O2/c1-21(2,3)30-20(29)26-15-6-8-28(9-7-15)17-12-25-19(22)18(27-17)13-4-5-14(11-24)16(23)10-13/h4-5,10,12,15H,6-9H2,1-3H3,(H,26,29)
InChIKeyBXIIQRPQHOWANA-UHFFFAOYSA-N
XLogP4.41
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate (CID 118920739) is tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cnc(Br)c(-c3ccc(C#N)c(F)c3)n2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate?
The InChIKey is BXIIQRPQHOWANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN5O2/c1-21(2,3)30-20(29)26-15-6-8-28(9-7-15)17-12-25-19(22)18(27-17)13-4-5-14(11-24)16(23)10-13/h4-5,10,12,15H,6-9H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate has a molecular weight of 476.35 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 118920739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).