tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate

C21H24FN3O3 — CID 118045455

IUPACtert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F
InChIInChI=1S/C21H24FN3O3/c1-21(2,3)28-20(27)15-9-6-13(10-16(15)22)18-19(23)24-11-17(25-18)12-4-7-14(26)8-5-12/h6,9-12H,4-5,7-8H2,1-3H3,(H2,23,24)
InChIKeyPXLZLFUBTSKTFC-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate

tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118045455) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
PubChem CID118045455
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Nametert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F
InChIInChI=1S/C21H24FN3O3/c1-21(2,3)28-20(27)15-9-6-13(10-16(15)22)18-19(23)24-11-17(25-18)12-4-7-14(26)8-5-12/h6,9-12H,4-5,7-8H2,1-3H3,(H2,23,24)
InChIKeyPXLZLFUBTSKTFC-UHFFFAOYSA-N
XLogP4.05
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate (CID 118045455) is tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.
What is the InChIKey of tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is PXLZLFUBTSKTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-21(2,3)28-20(27)15-9-6-13(10-16(15)22)18-19(23)24-11-17(25-18)12-4-7-14(26)8-5-12/h6,9-12H,4-5,7-8H2,1-3H3,(H2,23,24).
What are the key properties of tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 385.44 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 118045455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).