2-(6-cyclopropyl-5-fluoro-5-methyl-7-oxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyrimidin-5-ylphenyl)acetamide

C23H24FN5O2 — CID 118183114

About 2-(6-cyclopropyl-5-fluoro-5-methyl-7-oxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyrimidin-5-ylphenyl)acetamide

2-(6-cyclopropyl-5-fluoro-5-methyl-7-oxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyrimidin-5-ylphenyl)acetamide (PubChem CID 118183114) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-(6-cyclopropyl-5-fluoro-5-methyl-7-oxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyrimidin-5-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(6-cyclopropyl-5-fluoro-5-methyl-7-oxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyrimidin-5-ylphenyl)acetamide
• PubChem CID: 118183114
• Molecular Formula: C23H24FN5O2
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.19
• IUPAC Name: 2-(6-cyclopropyl-5-fluoro-5-methyl-7-oxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyrimidin-5-ylphenyl)acetamide
• SMILES: CC1(F)C2=C(C(=O)N1C1CC1)N(CC(=O)Nc1ccc(-c3cncnc3)cc1)CCC2
• InChI: InChI=1S/C23H24FN5O2/c1-23(24)19-3-2-10-28(21(19)22(31)29(23)18-8-9-18)13-20(30)27-17-6-4-15(5-7-17)16-11-25-14-26-12-16/h4-7,11-12,14,18H,2-3,8-10,13H2,1H3,(H,27,30)
• InChIKey: OPPQFYCNILJMAZ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclopropyl-5-fluoro-5-methyl-7-oxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyrimidin-5-ylphenyl)acetamide?

The IUPAC name of 2-(6-cyclopropyl-5-fluoro-5-methyl-7-oxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyrimidin-5-ylphenyl)acetamide (CID 118183114) is 2-(6-cyclopropyl-5-fluoro-5-methyl-7-oxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyrimidin-5-ylphenyl)acetamide.

What is the SMILES notation for 2-(6-cyclopropyl-5-fluoro-5-methyl-7-oxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyrimidin-5-ylphenyl)acetamide?

The canonical SMILES for 2-(6-cyclopropyl-5-fluoro-5-methyl-7-oxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyrimidin-5-ylphenyl)acetamide is CC1(F)C2=C(C(=O)N1C1CC1)N(CC(=O)Nc1ccc(-c3cncnc3)cc1)CCC2.

What is the InChIKey of 2-(6-cyclopropyl-5-fluoro-5-methyl-7-oxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyrimidin-5-ylphenyl)acetamide?

The InChIKey is OPPQFYCNILJMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-23(24)19-3-2-10-28(21(19)22(31)29(23)18-8-9-18)13-20(30)27-17-6-4-15(5-7-17)16-11-25-14-26-12-16/h4-7,11-12,14,18H,2-3,8-10,13H2,1H3,(H,27,30).

What are the key properties of 2-(6-cyclopropyl-5-fluoro-5-methyl-7-oxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyrimidin-5-ylphenyl)acetamide?

2-(6-cyclopropyl-5-fluoro-5-methyl-7-oxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyrimidin-5-ylphenyl)acetamide has a molecular weight of 421.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-cyclopropyl-5-fluoro-5-methyl-7-oxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyrimidin-5-ylphenyl)acetamide is sourced from PubChem (CID 118183114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).