2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-fluoro-3-pyridinyl)pyridazin-3-yl]acetamide

C21H19FN6O3 — CID 118174232

About 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-fluoro-3-pyridinyl)pyridazin-3-yl]acetamide

2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-fluoro-3-pyridinyl)pyridazin-3-yl]acetamide (PubChem CID 118174232) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-fluoro-3-pyridinyl)pyridazin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-fluoro-3-pyridinyl)pyridazin-3-yl]acetamide
• PubChem CID: 118174232
• Molecular Formula: C21H19FN6O3
• Molecular Weight: 422.42 g/mol
• Exact Mass: 422.15
• IUPAC Name: 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-fluoro-3-pyridinyl)pyridazin-3-yl]acetamide
• SMILES: O=C(CN1CCCC2=C1C(=O)N(C1CC1)C2=O)Nc1ccc(-c2cncc(F)c2)nn1
• InChI: InChI=1S/C21H19FN6O3/c22-13-8-12(9-23-10-13)16-5-6-17(26-25-16)24-18(29)11-27-7-1-2-15-19(27)21(31)28(20(15)30)14-3-4-14/h5-6,8-10,14H,1-4,7,11H2,(H,24,26,29)
• InChIKey: ZLWGSRCTFMLHPP-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.42
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-fluoro-3-pyridinyl)pyridazin-3-yl]acetamide (CID 118174232) is 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-fluoro-3-pyridinyl)pyridazin-3-yl]acetamide.

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

The canonical SMILES for 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-fluoro-3-pyridinyl)pyridazin-3-yl]acetamide is O=C(CN1CCCC2=C1C(=O)N(C1CC1)C2=O)Nc1ccc(-c2cncc(F)c2)nn1.

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

The InChIKey is ZLWGSRCTFMLHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3/c22-13-8-12(9-23-10-13)16-5-6-17(26-25-16)24-18(29)11-27-7-1-2-15-19(27)21(31)28(20(15)30)14-3-4-14/h5-6,8-10,14H,1-4,7,11H2,(H,24,26,29).

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

2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-fluoro-3-pyridinyl)pyridazin-3-yl]acetamide has a molecular weight of 422.42 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-fluoro-3-pyridinyl)pyridazin-3-yl]acetamide is sourced from PubChem (CID 118174232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).