3-[2-[3-fluoro-4-[5-(3-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one

C34H25F2N3O5S — CID 152845220

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

3-[2-[3-fluoro-4-[5-(3-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one (PubChem CID 152845220) has the molecular formula C34H25F2N3O5S and a molecular weight of 625.65 g/mol. Its IUPAC name is 3-[2-[3-fluoro-4-[5-(3-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one.

Molecular Properties

• Compound Name: 3-[2-[3-fluoro-4-[5-(3-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
• PubChem CID: 152845220
• Molecular Formula: C34H25F2N3O5S
• Molecular Weight: 625.65 g/mol
• Exact Mass: 625.15
• IUPAC Name: 3-[2-[3-fluoro-4-[5-(3-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
• SMILES: Cc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Cc1ccc(Oc2ccnn3ccc(-c4cccc(S(C)(=O)=O)c4)c23)c(F)c1
• InChI: InChI=1S/C34H25F2N3O5S/c1-21-13-16-38(25-9-7-24(35)8-10-25)34(41)32(21)29(40)19-22-6-11-30(28(36)18-22)44-31-12-15-37-39-17-14-27(33(31)39)23-4-3-5-26(20-23)45(2,42)43/h3-18,20H,19H2,1-2H3
• InChIKey: TTXLOUNMEMNSJL-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 99.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.65
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[2-[3-fluoro-4-[5-(3-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one (CID 152845220) is 3-[2-[3-fluoro-4-[5-(3-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one.

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

The canonical SMILES for 3-[2-[3-fluoro-4-[5-(3-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one is Cc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Cc1ccc(Oc2ccnn3ccc(-c4cccc(S(C)(=O)=O)c4)c23)c(F)c1.

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

The InChIKey is TTXLOUNMEMNSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F2N3O5S/c1-21-13-16-38(25-9-7-24(35)8-10-25)34(41)32(21)29(40)19-22-6-11-30(28(36)18-22)44-31-12-15-37-39-17-14-27(33(31)39)23-4-3-5-26(20-23)45(2,42)43/h3-18,20H,19H2,1-2H3.

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

3-[2-[3-fluoro-4-[5-(3-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one has a molecular weight of 625.65 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-fluoro-4-[5-(3-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one is sourced from PubChem (CID 152845220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).