N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide

C27H22F2N4O2 — CID 1434723

About N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide

N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 1434723) has the molecular formula C27H22F2N4O2 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 1434723
• Molecular Formula: C27H22F2N4O2
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.17
• IUPAC Name: N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: Cc1cc(C)cc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)c1
• InChI: InChI=1S/C27H22F2N4O2/c1-17-13-18(2)15-23(14-17)33(27(35)24-16-30-11-12-31-24)25(19-3-5-20(28)6-4-19)26(34)32-22-9-7-21(29)8-10-22/h3-16,25H,1-2H3,(H,32,34)/t25-/m1/s1
• InChIKey: GBOHVDUGQBACAE-RUZDIDTESA-N
• XLogP: 5.40
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide (CID 1434723) is N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide is Cc1cc(C)cc(N(C(=O)c2cnccn2)[C@@H](C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)c1.

What is the InChIKey of N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is GBOHVDUGQBACAE-RUZDIDTESA-N. The full InChI is InChI=1S/C27H22F2N4O2/c1-17-13-18(2)15-23(14-17)33(27(35)24-16-30-11-12-31-24)25(19-3-5-20(28)6-4-19)26(34)32-22-9-7-21(29)8-10-22/h3-16,25H,1-2H3,(H,32,34)/t25-/m1/s1.

What are the key properties of N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide?

N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 1434723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).