1-[1-[2-[4-[5-(3-amino-4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

C32H24F3N3O3 — CID 149208185

About 1-[1-[2-[4-[5-(3-amino-4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

1-[1-[2-[4-[5-(3-amino-4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (PubChem CID 149208185) has the molecular formula C32H24F3N3O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 1-[1-[2-[4-[5-(3-amino-4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-[4-[5-(3-amino-4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• PubChem CID: 149208185
• Molecular Formula: C32H24F3N3O3
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.18
• IUPAC Name: 1-[1-[2-[4-[5-(3-amino-4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• SMILES: Nc1cc(-c2ccn3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c23)ccc1F
• InChI: InChI=1S/C32H24F3N3O3/c33-22-5-1-19(2-6-22)16-29(39)32(11-12-32)30(40)17-20-3-8-27(25(35)15-20)41-28-9-13-37-38-14-10-23(31(28)38)21-4-7-24(34)26(36)18-21/h1-10,13-15,18H,11-12,16-17,36H2
• InChIKey: XGASCCHNBZRRQL-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-[5-(3-amino-4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The IUPAC name of 1-[1-[2-[4-[5-(3-amino-4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (CID 149208185) is 1-[1-[2-[4-[5-(3-amino-4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

What is the SMILES notation for 1-[1-[2-[4-[5-(3-amino-4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The canonical SMILES for 1-[1-[2-[4-[5-(3-amino-4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is Nc1cc(-c2ccn3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c23)ccc1F.

What is the InChIKey of 1-[1-[2-[4-[5-(3-amino-4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The InChIKey is XGASCCHNBZRRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N3O3/c33-22-5-1-19(2-6-22)16-29(39)32(11-12-32)30(40)17-20-3-8-27(25(35)15-20)41-28-9-13-37-38-14-10-23(31(28)38)21-4-7-24(34)26(36)18-21/h1-10,13-15,18H,11-12,16-17,36H2.

What are the key properties of 1-[1-[2-[4-[5-(3-amino-4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

1-[1-[2-[4-[5-(3-amino-4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone has a molecular weight of 555.56 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[4-[5-(3-amino-4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 149208185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).