N-[1-(3-fluoro-5-methylphenyl)-2-(methylamino)-2-oxoethyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide

C29H28F2N4O3 — CID 54765674

About N-[1-(3-fluoro-5-methylphenyl)-2-(methylamino)-2-oxoethyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide

N-[1-(3-fluoro-5-methylphenyl)-2-(methylamino)-2-oxoethyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide (PubChem CID 54765674) has the molecular formula C29H28F2N4O3 and a molecular weight of 518.56 g/mol. Its IUPAC name is N-[1-(3-fluoro-5-methylphenyl)-2-(methylamino)-2-oxoethyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[1-(3-fluoro-5-methylphenyl)-2-(methylamino)-2-oxoethyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide
• PubChem CID: 54765674
• Molecular Formula: C29H28F2N4O3
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.21
• IUPAC Name: N-[1-(3-fluoro-5-methylphenyl)-2-(methylamino)-2-oxoethyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide
• SMILES: CNC(=O)C(NC(=O)CCc1cc(-c2cccc(F)c2)n(-c2ccc(OC)cc2)n1)c1cc(C)cc(F)c1
• InChI: InChI=1S/C29H28F2N4O3/c1-18-13-20(16-22(31)14-18)28(29(37)32-2)33-27(36)12-7-23-17-26(19-5-4-6-21(30)15-19)35(34-23)24-8-10-25(38-3)11-9-24/h4-6,8-11,13-17,28H,7,12H2,1-3H3,(H,32,37)(H,33,36)
• InChIKey: KTPUTRLNKMGFMF-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-5-methylphenyl)-2-(methylamino)-2-oxoethyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide?

The IUPAC name of N-[1-(3-fluoro-5-methylphenyl)-2-(methylamino)-2-oxoethyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide (CID 54765674) is N-[1-(3-fluoro-5-methylphenyl)-2-(methylamino)-2-oxoethyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide.

What is the SMILES notation for N-[1-(3-fluoro-5-methylphenyl)-2-(methylamino)-2-oxoethyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide?

The canonical SMILES for N-[1-(3-fluoro-5-methylphenyl)-2-(methylamino)-2-oxoethyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide is CNC(=O)C(NC(=O)CCc1cc(-c2cccc(F)c2)n(-c2ccc(OC)cc2)n1)c1cc(C)cc(F)c1.

What is the InChIKey of N-[1-(3-fluoro-5-methylphenyl)-2-(methylamino)-2-oxoethyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide?

The InChIKey is KTPUTRLNKMGFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O3/c1-18-13-20(16-22(31)14-18)28(29(37)32-2)33-27(36)12-7-23-17-26(19-5-4-6-21(30)15-19)35(34-23)24-8-10-25(38-3)11-9-24/h4-6,8-11,13-17,28H,7,12H2,1-3H3,(H,32,37)(H,33,36).

What are the key properties of N-[1-(3-fluoro-5-methylphenyl)-2-(methylamino)-2-oxoethyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide?

N-[1-(3-fluoro-5-methylphenyl)-2-(methylamino)-2-oxoethyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide has a molecular weight of 518.56 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-fluoro-5-methylphenyl)-2-(methylamino)-2-oxoethyl]-3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 54765674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).