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

C22H25BrFN5O2 — CID 118917209

IUPACtert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2cnc(Br)c(-c3ccc(C#N)c(F)c3)n2)CC1
InChIInChI=1S/C22H25BrFN5O2/c1-22(2,3)31-21(30)28(4)16-7-9-29(10-8-16)18-13-26-20(23)19(27-18)14-5-6-15(12-25)17(24)11-14/h5-6,11,13,16H,7-10H2,1-4H3
InChIKeyIKKSTBITNKZKEB-UHFFFAOYSA-N
MW490.38 g/mol
LogP4.75
Rot. Bonds3

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

tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 118917209) has the molecular formula C22H25BrFN5O2 and a molecular weight of 490.38 g/mol. Its IUPAC name is tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]-N-methylcarbamate
PubChem CID118917209
Molecular FormulaC22H25BrFN5O2
Molecular Weight490.38 g/mol
Exact Mass489.12
IUPAC Nametert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2cnc(Br)c(-c3ccc(C#N)c(F)c3)n2)CC1
InChIInChI=1S/C22H25BrFN5O2/c1-22(2,3)31-21(30)28(4)16-7-9-29(10-8-16)18-13-26-20(23)19(27-18)14-5-6-15(12-25)17(24)11-14/h5-6,11,13,16H,7-10H2,1-4H3
InChIKeyIKKSTBITNKZKEB-UHFFFAOYSA-N
XLogP4.75
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.75
H-Bond Donors ≤ 50
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]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]-N-methylcarbamate (CID 118917209) is tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(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]-N-methylcarbamate?
The InChIKey is IKKSTBITNKZKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN5O2/c1-22(2,3)31-21(30)28(4)16-7-9-29(10-8-16)18-13-26-20(23)19(27-18)14-5-6-15(12-25)17(24)11-14/h5-6,11,13,16H,7-10H2,1-4H3.
What are the key properties of tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 490.38 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 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]-N-methylcarbamate is sourced from PubChem (CID 118917209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).