3-[2-[4-[5-(4-aminophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one

C33H24F2N4O3 — CID 160996124

About 3-[2-[4-[5-(4-aminophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one

3-[2-[4-[5-(4-aminophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one (PubChem CID 160996124) has the molecular formula C33H24F2N4O3 and a molecular weight of 562.58 g/mol. Its IUPAC name is 3-[2-[4-[5-(4-aminophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[5-(4-aminophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
• PubChem CID: 160996124
• Molecular Formula: C33H24F2N4O3
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.18
• IUPAC Name: 3-[2-[4-[5-(4-aminophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
• SMILES: Cc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Cc1ccc(Oc2ccnn3ccc(-c4ccc(N)cc4)c23)c(F)c1
• InChI: InChI=1S/C33H24F2N4O3/c1-20-13-16-38(25-9-5-23(34)6-10-25)33(41)31(20)28(40)19-21-2-11-29(27(35)18-21)42-30-12-15-37-39-17-14-26(32(30)39)22-3-7-24(36)8-4-22/h2-18H,19,36H2,1H3
• InChIKey: TVGPBJIHFYWVEQ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 91.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-[5-(4-aminophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one (CID 160996124) is 3-[2-[4-[5-(4-aminophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one.

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

The canonical SMILES for 3-[2-[4-[5-(4-aminophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one is Cc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Cc1ccc(Oc2ccnn3ccc(-c4ccc(N)cc4)c23)c(F)c1.

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

The InChIKey is TVGPBJIHFYWVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F2N4O3/c1-20-13-16-38(25-9-5-23(34)6-10-25)33(41)31(20)28(40)19-21-2-11-29(27(35)18-21)42-30-12-15-37-39-17-14-26(32(30)39)22-3-7-24(36)8-4-22/h2-18H,19,36H2,1H3.

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

3-[2-[4-[5-(4-aminophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one has a molecular weight of 562.58 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[5-(4-aminophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one is sourced from PubChem (CID 160996124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).