tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate

C23H23FN4O3 — CID 156817166

IUPACtert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
SMILESCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(C(=O)OC(C)(C)C)c(F)c3)n2)cc1
InChIInChI=1S/C23H23FN4O3/c1-13-5-7-14(8-6-13)18-12-26-20(25)19(28-18)21(29)27-15-9-10-16(17(24)11-15)22(30)31-23(2,3)4/h5-12H,1-4H3,(H2,25,26)(H,27,29)
InChIKeyRTULDKHCUBILOE-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.38
Rot. Bonds4

About tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate

tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate (PubChem CID 156817166) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
PubChem CID156817166
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Nametert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
SMILESCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(C(=O)OC(C)(C)C)c(F)c3)n2)cc1
InChIInChI=1S/C23H23FN4O3/c1-13-5-7-14(8-6-13)18-12-26-20(25)19(28-18)21(29)27-15-9-10-16(17(24)11-15)22(30)31-23(2,3)4/h5-12H,1-4H3,(H2,25,26)(H,27,29)
InChIKeyRTULDKHCUBILOE-UHFFFAOYSA-N
XLogP4.38
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate (CID 156817166) is tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate is Cc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(C(=O)OC(C)(C)C)c(F)c3)n2)cc1.
What is the InChIKey of tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate?
The InChIKey is RTULDKHCUBILOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-13-5-7-14(8-6-13)18-12-26-20(25)19(28-18)21(29)27-15-9-10-16(17(24)11-15)22(30)31-23(2,3)4/h5-12H,1-4H3,(H2,25,26)(H,27,29).
What are the key properties of tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate?
tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate has a molecular weight of 422.46 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate is sourced from PubChem (CID 156817166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).