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

C19H20FN3O3 — CID 118045861

IUPACethyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCCOC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F
InChIInChI=1S/C19H20FN3O3/c1-2-26-19(25)14-8-5-12(9-15(14)20)17-18(21)22-10-16(23-17)11-3-6-13(24)7-4-11/h5,8-11H,2-4,6-7H2,1H3,(H2,21,22)
InChIKeyZSNNAZXJVLPYEI-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.27
Rot. Bonds4

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

ethyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118045861) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is ethyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
PubChem CID118045861
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Nameethyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCCOC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F
InChIInChI=1S/C19H20FN3O3/c1-2-26-19(25)14-8-5-12(9-15(14)20)17-18(21)22-10-16(23-17)11-3-6-13(24)7-4-11/h5,8-11H,2-4,6-7H2,1H3,(H2,21,22)
InChIKeyZSNNAZXJVLPYEI-UHFFFAOYSA-N
XLogP3.27
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of ethyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate (CID 118045861) is ethyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for ethyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for ethyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate is CCOC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.
What is the InChIKey of ethyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is ZSNNAZXJVLPYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-2-26-19(25)14-8-5-12(9-15(14)20)17-18(21)22-10-16(23-17)11-3-6-13(24)7-4-11/h5,8-11H,2-4,6-7H2,1H3,(H2,21,22).
What are the key properties of ethyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
ethyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 357.39 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 118045861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).