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

C21H24FN5O2 — CID 118920761

IUPACtert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cncc(-c3ccc(C#N)c(F)c3)n2)CC1
InChIInChI=1S/C21H24FN5O2/c1-21(2,3)29-20(28)25-16-6-8-27(9-7-16)19-13-24-12-18(26-19)14-4-5-15(11-23)17(22)10-14/h4-5,10,12-13,16H,6-9H2,1-3H3,(H,25,28)
InChIKeyXHEYLJBZZJMTLS-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.65
Rot. Bonds3

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

tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate (PubChem CID 118920761) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate
PubChem CID118920761
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Nametert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cncc(-c3ccc(C#N)c(F)c3)n2)CC1
InChIInChI=1S/C21H24FN5O2/c1-21(2,3)29-20(28)25-16-6-8-27(9-7-16)19-13-24-12-18(26-19)14-4-5-15(11-23)17(22)10-14/h4-5,10,12-13,16H,6-9H2,1-3H3,(H,25,28)
InChIKeyXHEYLJBZZJMTLS-UHFFFAOYSA-N
XLogP3.65
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.65
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-[6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate (CID 118920761) is tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cncc(-c3ccc(C#N)c(F)c3)n2)CC1.
What is the InChIKey of tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate?
The InChIKey is XHEYLJBZZJMTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-21(2,3)29-20(28)25-16-6-8-27(9-7-16)19-13-24-12-18(26-19)14-4-5-15(11-23)17(22)10-14/h4-5,10,12-13,16H,6-9H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate has a molecular weight of 397.45 g/mol, XLogP of 3.65, 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-[6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 118920761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).