N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyrazol-1-yl]pyridine-3-carboxamide

C28H25FN6O3 — CID 71768738

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyrazol-1-yl]pyridine-3-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 71768738) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 71768738
• Molecular Formula: C28H25FN6O3
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.20
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(CN2Cc3ccc(F)cc3C2)n1
• InChI: InChI=1S/C28H25FN6O3/c29-21-9-8-19-15-34(16-20(19)14-21)17-22-10-12-35(33-22)27-23(7-4-11-31-27)28(38)32-24(25(36)26(30)37)13-18-5-2-1-3-6-18/h1-12,14,24H,13,15-17H2,(H2,30,37)(H,32,38)
• InChIKey: VUUQEJBHYSSDBX-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	2.32
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-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyrazol-1-yl]pyridine-3-carboxamide (CID 71768738) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyrazol-1-yl]pyridine-3-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(CN2Cc3ccc(F)cc3C2)n1.

What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is VUUQEJBHYSSDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3/c29-21-9-8-19-15-34(16-20(19)14-21)17-22-10-12-35(33-22)27-23(7-4-11-31-27)28(38)32-24(25(36)26(30)37)13-18-5-2-1-3-6-18/h1-12,14,24H,13,15-17H2,(H2,30,37)(H,32,38).

What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyrazol-1-yl]pyridine-3-carboxamide?

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 512.55 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 71768738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).