tert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate

C21H26F2N4O2 — CID 56658512

IUPACtert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(c2cnccn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H26F2N4O2/c1-21(2,3)29-20(28)27-10-6-15(7-11-27)26-19(18-13-24-8-9-25-18)16-5-4-14(22)12-17(16)23/h4-5,8-9,12-13,15,19,26H,6-7,10-11H2,1-3H3
InChIKeyULEQEOZRFMIWNW-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.83
Rot. Bonds4

About tert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate (PubChem CID 56658512) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is tert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate
PubChem CID56658512
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Nametert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(c2cnccn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H26F2N4O2/c1-21(2,3)29-20(28)27-10-6-15(7-11-27)26-19(18-13-24-8-9-25-18)16-5-4-14(22)12-17(16)23/h4-5,8-9,12-13,15,19,26H,6-7,10-11H2,1-3H3
InChIKeyULEQEOZRFMIWNW-UHFFFAOYSA-N
XLogP3.83
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate (CID 56658512) is tert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(c2cnccn2)c2ccc(F)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate?
The InChIKey is ULEQEOZRFMIWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-21(2,3)29-20(28)27-10-6-15(7-11-27)26-19(18-13-24-8-9-25-18)16-5-4-14(22)12-17(16)23/h4-5,8-9,12-13,15,19,26H,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 56658512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).