2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid

C23H17F3N6O3 — CID 67343606

IUPAC2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(-n3ncnc3C(F)(F)F)cc(C(=O)O)c2C(C(N)=O)c2cnccn2)cc1
InChIInChI=1S/C23H17F3N6O3/c1-12-2-4-13(5-3-12)15-8-14(32-22(23(24,25)26)30-11-31-32)9-16(21(34)35)18(15)19(20(27)33)17-10-28-6-7-29-17/h2-11,19H,1H3,(H2,27,33)(H,34,35)
InChIKeyUVBANVVFPJBSAC-UHFFFAOYSA-N
MW482.42 g/mol
LogP3.37
Rot. Bonds6

About 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid

2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 67343606) has the molecular formula C23H17F3N6O3 and a molecular weight of 482.42 g/mol. Its IUPAC name is 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid
PubChem CID67343606
Molecular FormulaC23H17F3N6O3
Molecular Weight482.42 g/mol
Exact Mass482.13
IUPAC Name2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(-n3ncnc3C(F)(F)F)cc(C(=O)O)c2C(C(N)=O)c2cnccn2)cc1
InChIInChI=1S/C23H17F3N6O3/c1-12-2-4-13(5-3-12)15-8-14(32-22(23(24,25)26)30-11-31-32)9-16(21(34)35)18(15)19(20(27)33)17-10-28-6-7-29-17/h2-11,19H,1H3,(H2,27,33)(H,34,35)
InChIKeyUVBANVVFPJBSAC-UHFFFAOYSA-N
XLogP3.37
TPSA136.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid (CID 67343606) is 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid is Cc1ccc(-c2cc(-n3ncnc3C(F)(F)F)cc(C(=O)O)c2C(C(N)=O)c2cnccn2)cc1.
What is the InChIKey of 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is UVBANVVFPJBSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O3/c1-12-2-4-13(5-3-12)15-8-14(32-22(23(24,25)26)30-11-31-32)9-16(21(34)35)18(15)19(20(27)33)17-10-28-6-7-29-17/h2-11,19H,1H3,(H2,27,33)(H,34,35).
What are the key properties of 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid?
2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 482.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 67343606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).