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

C22H25BrFN5O2 — CID 121283071

IUPACtert-butyl N-[[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2cnc(Br)c(-c3ccc(C#N)c(F)c3)n2)CC1
InChIInChI=1S/C22H25BrFN5O2/c1-22(2,3)31-21(30)27-12-14-6-8-29(9-7-14)18-13-26-20(23)19(28-18)15-4-5-16(11-25)17(24)10-15/h4-5,10,13-14H,6-9,12H2,1-3H3,(H,27,30)
InChIKeyPDKLMDLRNRRHOJ-UHFFFAOYSA-N
MW490.38 g/mol
LogP4.66
Rot. Bonds4

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

tert-butyl N-[[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]methyl]carbamate (PubChem CID 121283071) 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]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]methyl]carbamate
PubChem CID121283071
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]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2cnc(Br)c(-c3ccc(C#N)c(F)c3)n2)CC1
InChIInChI=1S/C22H25BrFN5O2/c1-22(2,3)31-21(30)27-12-14-6-8-29(9-7-14)18-13-26-20(23)19(28-18)15-4-5-16(11-25)17(24)10-15/h4-5,10,13-14H,6-9,12H2,1-3H3,(H,27,30)
InChIKeyPDKLMDLRNRRHOJ-UHFFFAOYSA-N
XLogP4.66
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.66
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]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]methyl]carbamate (CID 121283071) is tert-butyl N-[[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(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]methyl]carbamate?
The InChIKey is PDKLMDLRNRRHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN5O2/c1-22(2,3)31-21(30)27-12-14-6-8-29(9-7-14)18-13-26-20(23)19(28-18)15-4-5-16(11-25)17(24)10-15/h4-5,10,13-14H,6-9,12H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]methyl]carbamate has a molecular weight of 490.38 g/mol, XLogP of 4.66, 4 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]methyl]carbamate is sourced from PubChem (CID 121283071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).