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

C26H19F2N5O5 — CID 66720100

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 66720100) has the molecular formula C26H19F2N5O5 and a molecular weight of 519.46 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 66720100
• Molecular Formula: C26H19F2N5O5
• Molecular Weight: 519.46 g/mol
• Exact Mass: 519.14
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2cccc3c2OC(F)(F)O3)n1
• InChI: InChI=1S/C26H19F2N5O5/c27-26(28)37-20-10-4-8-16(22(20)38-26)18-11-13-33(32-18)24-17(9-5-12-30-24)25(36)31-19(21(34)23(29)35)14-15-6-2-1-3-7-15/h1-13,19H,14H2,(H2,29,35)(H,31,36)
• InChIKey: BTERDZULTYUAGY-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.46
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
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-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrazol-1-yl]pyridine-3-carboxamide (CID 66720100) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrazol-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrazol-1-yl]pyridine-3-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2cccc3c2OC(F)(F)O3)n1.

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

The InChIKey is BTERDZULTYUAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O5/c27-26(28)37-20-10-4-8-16(22(20)38-26)18-11-13-33(32-18)24-17(9-5-12-30-24)25(36)31-19(21(34)23(29)35)14-15-6-2-1-3-7-15/h1-13,19H,14H2,(H2,29,35)(H,31,36).

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 519.46 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 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-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66720100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).