4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide

C27H21FN6O2 — CID 143000252

IUPAC4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1ccc(-c2cnc(NC(=O)Cc3ccc(F)cc3)c(CCc3ccccc3)n2)cc1
InChIInChI=1S/C27H21FN6O2/c28-22-13-6-19(7-14-22)16-25(35)32-26-23(15-8-18-4-2-1-3-5-18)31-24(17-30-26)20-9-11-21(12-10-20)27(36)33-34-29/h1-7,9-14,17H,8,15-16H2,(H,30,32,35)
InChIKeyIKGFSAPZTVLROZ-UHFFFAOYSA-N
MW480.50 g/mol
LogP5.70
Rot. Bonds8

About 4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide

4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide (PubChem CID 143000252) has the molecular formula C27H21FN6O2 and a molecular weight of 480.50 g/mol. Its IUPAC name is 4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide.

Molecular Properties

Compound Name4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide
PubChem CID143000252
Molecular FormulaC27H21FN6O2
Molecular Weight480.50 g/mol
Exact Mass480.17
IUPAC Name4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1ccc(-c2cnc(NC(=O)Cc3ccc(F)cc3)c(CCc3ccccc3)n2)cc1
InChIInChI=1S/C27H21FN6O2/c28-22-13-6-19(7-14-22)16-25(35)32-26-23(15-8-18-4-2-1-3-5-18)31-24(17-30-26)20-9-11-21(12-10-20)27(36)33-34-29/h1-7,9-14,17H,8,15-16H2,(H,30,32,35)
InChIKeyIKGFSAPZTVLROZ-UHFFFAOYSA-N
XLogP5.70
TPSA120.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 123596741
N-[3-ethyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(4-iodophenyl)acetamide
CID 70830199
N-[3-(2-cyclohexylethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-(4-methylphenyl)acetamide
CID 143000334
ethane;N-(3-ethyl-5-phenylpyrazin-2-yl)-2-(4-methylphenyl)acetamide
CID 143000025
N-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide
CID 123757455
N-[5-(4-fluorophenyl)-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide
CID 123858984
N-[5-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]pyrazin-2-yl]-2-naphthalen-2-ylacetamide;N-[5-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]pyrazin-2-yl]-2-phenylacetamide;N-[5-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]pyrazin-2-yl]-4-phenylbutanamide;N-[5-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]pyrazin-2-yl]-3-phenylpropanamide
CID 160783148
N-[3-(cyclohexylmethyl)-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-phenylacetamide
CID 123882448
2-(4-bromophenyl)-N-[5-(4-fluorophenyl)-3-(4-hydroxyphenyl)pyrazin-2-yl]acetamide
CID 140639417
2-(4-fluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide
CID 123393100
N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane
CID 123158666
N-[5-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 140639355

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide?
The IUPAC name of 4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide (CID 143000252) is 4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide.
What is the SMILES notation for 4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide?
The canonical SMILES for 4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide is [N-]=[N+]=NC(=O)c1ccc(-c2cnc(NC(=O)Cc3ccc(F)cc3)c(CCc3ccccc3)n2)cc1.
What is the InChIKey of 4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide?
The InChIKey is IKGFSAPZTVLROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O2/c28-22-13-6-19(7-14-22)16-25(35)32-26-23(15-8-18-4-2-1-3-5-18)31-24(17-30-26)20-9-11-21(12-10-20)27(36)33-34-29/h1-7,9-14,17H,8,15-16H2,(H,30,32,35).
What are the key properties of 4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide?
4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide has a molecular weight of 480.50 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide is sourced from PubChem (CID 143000252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).