N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)-4-(methanesulfonamidomethyl)pyrazol-1-yl]pyridine-3-carboxamide

C27H25FN6O5S — CID 66720020

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)-4-(methanesulfonamidomethyl)pyrazol-1-yl]pyridine-3-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)-4-(methanesulfonamidomethyl)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 66720020) has the molecular formula C27H25FN6O5S and a molecular weight of 564.60 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)-4-(methanesulfonamidomethyl)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)-4-(methanesulfonamidomethyl)pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 66720020
• Molecular Formula: C27H25FN6O5S
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.16
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)-4-(methanesulfonamidomethyl)pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: CS(=O)(=O)NCc1cn(-c2ncccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)nc1-c1ccc(F)cc1
• InChI: InChI=1S/C27H25FN6O5S/c1-40(38,39)31-15-19-16-34(33-23(19)18-9-11-20(28)12-10-18)26-21(8-5-13-30-26)27(37)32-22(24(35)25(29)36)14-17-6-3-2-4-7-17/h2-13,16,22,31H,14-15H2,1H3,(H2,29,36)(H,32,37)
• InChIKey: MZQOBOCOMWCZMO-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 166.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)-4-(methanesulfonamidomethyl)pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)-4-(methanesulfonamidomethyl)pyrazol-1-yl]pyridine-3-carboxamide (CID 66720020) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)-4-(methanesulfonamidomethyl)pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)-4-(methanesulfonamidomethyl)pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)-4-(methanesulfonamidomethyl)pyrazol-1-yl]pyridine-3-carboxamide is CS(=O)(=O)NCc1cn(-c2ncccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)nc1-c1ccc(F)cc1.

What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)-4-(methanesulfonamidomethyl)pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is MZQOBOCOMWCZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O5S/c1-40(38,39)31-15-19-16-34(33-23(19)18-9-11-20(28)12-10-18)26-21(8-5-13-30-26)27(37)32-22(24(35)25(29)36)14-17-6-3-2-4-7-17/h2-13,16,22,31H,14-15H2,1H3,(H2,29,36)(H,32,37).

What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)-4-(methanesulfonamidomethyl)pyrazol-1-yl]pyridine-3-carboxamide?

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)-4-(methanesulfonamidomethyl)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 564.60 g/mol, XLogP of 1.52, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)-4-(methanesulfonamidomethyl)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66720020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).