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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Related Compounds

tert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
CID 118045554
tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate
CID 118056024
tert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate
CID 118054611
tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
CID 156817166
acetonitrile;tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-[6-(3-fluoro-4-oxocyclohexyl)-3-methylpyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-methylcyclohex-3-en-1-yl)pyrazin-2-yl]benzoate;tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate;methane
CID 158229054
methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 118046000
methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate
CID 118045986
cyclohexanol;ethane;methyl 4-(3-aminopyrazin-2-yl)-2-fluorobenzoate
CID 144840536
tert-butyl 2-amino-5-fluoropyridine-3-carboxylate
CID 133055354
methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 123762473
methyl 4-[3-amino-6-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate
CID 144840477
2-fluoro-4-[5-(3-fluoro-2-oxocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]benzoic acid
CID 172862800

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).