N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide

C29H27FN4O3 — CID 1435530

About N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide

N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide (PubChem CID 1435530) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide
• PubChem CID: 1435530
• Molecular Formula: C29H27FN4O3
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.21
• IUPAC Name: N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide
• SMILES: CCOc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccc(C)cc2)C(=O)c2cnccn2)cc1
• InChI: InChI=1S/C29H27FN4O3/c1-3-37-25-14-8-22(9-15-25)27(28(35)33-24-12-10-23(30)11-13-24)34(19-21-6-4-20(2)5-7-21)29(36)26-18-31-16-17-32-26/h4-18,27H,3,19H2,1-2H3,(H,33,35)/t27-/m0/s1
• InChIKey: UVTQQYRKQCIHJV-MHZLTWQESA-N
• XLogP: 5.35
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide (CID 1435530) is N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide is CCOc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccc(C)cc2)C(=O)c2cnccn2)cc1.

What is the InChIKey of N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide?

The InChIKey is UVTQQYRKQCIHJV-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-3-37-25-14-8-22(9-15-25)27(28(35)33-24-12-10-23(30)11-13-24)34(19-21-6-4-20(2)5-7-21)29(36)26-18-31-16-17-32-26/h4-18,27H,3,19H2,1-2H3,(H,33,35)/t27-/m0/s1.

What are the key properties of N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide?

N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 1435530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).