N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide

C32H27FN6O3 — CID 53311525

About N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide

N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 53311525) has the molecular formula C32H27FN6O3 and a molecular weight of 562.61 g/mol. Its IUPAC name is N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 53311525
• Molecular Formula: C32H27FN6O3
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.21
• IUPAC Name: N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: O=C(NCCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C32H27FN6O3/c33-24-13-11-23(12-14-24)27-16-20-39(38-27)30-26(10-6-18-35-30)31(41)37-28(21-22-7-2-1-3-8-22)29(40)32(42)36-19-15-25-9-4-5-17-34-25/h1-14,16-18,20,28H,15,19,21H2,(H,36,42)(H,37,41)
• InChIKey: FPLNSQHRMRERAY-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 118.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide (CID 53311525) is N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide is O=C(NCCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2)n1.

What is the InChIKey of N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is FPLNSQHRMRERAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN6O3/c33-24-13-11-23(12-14-24)27-16-20-39(38-27)30-26(10-6-18-35-30)31(41)37-28(21-22-7-2-1-3-8-22)29(40)32(42)36-19-15-25-9-4-5-17-34-25/h1-14,16-18,20,28H,15,19,21H2,(H,36,42)(H,37,41).

What are the key properties of N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?

N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 562.61 g/mol, XLogP of 3.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 53311525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).