tert-butyl 4-[2-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylate

C27H31F2N7O4 — CID 91542189

IUPACtert-butyl 4-[2-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2cc(F)c(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2F)CC1
InChIInChI=1S/C27H31F2N7O4/c1-27(2,3)40-26(38)36-9-7-35(8-10-36)11-12-39-22-14-19(28)18(13-20(22)29)21-16-32-24(30)23(34-21)25(37)33-17-5-4-6-31-15-17/h4-6,13-16H,7-12H2,1-3H3,(H2,30,32)(H,33,37)
InChIKeyWSQJHEFPTOYYKD-UHFFFAOYSA-N
MW555.59 g/mol
LogP3.58
Rot. Bonds7

About tert-butyl 4-[2-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 91542189) has the molecular formula C27H31F2N7O4 and a molecular weight of 555.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylate
PubChem CID91542189
Molecular FormulaC27H31F2N7O4
Molecular Weight555.59 g/mol
Exact Mass555.24
IUPAC Nametert-butyl 4-[2-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2cc(F)c(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2F)CC1
InChIInChI=1S/C27H31F2N7O4/c1-27(2,3)40-26(38)36-9-7-35(8-10-36)11-12-39-22-14-19(28)18(13-20(22)29)21-16-32-24(30)23(34-21)25(37)33-17-5-4-6-31-15-17/h4-6,13-16H,7-12H2,1-3H3,(H2,30,32)(H,33,37)
InChIKeyWSQJHEFPTOYYKD-UHFFFAOYSA-N
XLogP3.58
TPSA135.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.59
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylate (CID 91542189) is tert-butyl 4-[2-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOc2cc(F)c(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is WSQJHEFPTOYYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O4/c1-27(2,3)40-26(38)36-9-7-35(8-10-36)11-12-39-22-14-19(28)18(13-20(22)29)21-16-32-24(30)23(34-21)25(37)33-17-5-4-6-31-15-17/h4-6,13-16H,7-12H2,1-3H3,(H2,30,32)(H,33,37).
What are the key properties of tert-butyl 4-[2-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 555.59 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 91542189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).