tert-butyl 4-[3-amino-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate

C21H22FN3O3 — CID 172693597

IUPACtert-butyl 4-[3-amino-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ncc(C3=CC(=O)CCC3)nc2N)cc1F
InChIInChI=1S/C21H22FN3O3/c1-21(2,3)28-20(27)15-8-7-13(10-16(15)22)18-19(23)25-17(11-24-18)12-5-4-6-14(26)9-12/h7-11H,4-6H2,1-3H3,(H2,23,25)
InChIKeyCABCHSSSZPBMDO-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl 4-[3-amino-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate

tert-butyl 4-[3-amino-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 172693597) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate
PubChem CID172693597
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Nametert-butyl 4-[3-amino-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ncc(C3=CC(=O)CCC3)nc2N)cc1F
InChIInChI=1S/C21H22FN3O3/c1-21(2,3)28-20(27)15-8-7-13(10-16(15)22)18-19(23)25-17(11-24-18)12-5-4-6-14(26)9-12/h7-11H,4-6H2,1-3H3,(H2,23,25)
InChIKeyCABCHSSSZPBMDO-UHFFFAOYSA-N
XLogP3.96
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.96
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-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[3-amino-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate (CID 172693597) is tert-butyl 4-[3-amino-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[3-amino-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[3-amino-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(-c2ncc(C3=CC(=O)CCC3)nc2N)cc1F.
What is the InChIKey of tert-butyl 4-[3-amino-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is CABCHSSSZPBMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-21(2,3)28-20(27)15-8-7-13(10-16(15)22)18-19(23)25-17(11-24-18)12-5-4-6-14(26)9-12/h7-11H,4-6H2,1-3H3,(H2,23,25).
What are the key properties of tert-butyl 4-[3-amino-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate?
tert-butyl 4-[3-amino-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 383.42 g/mol, XLogP of 3.96, 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-5-(3-oxocyclohexen-1-yl)pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 172693597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).