3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-3-yl]pyrrolo[3,4-d]pyridazin-4-one

C28H26F3N3O2S — CID 122424366

About 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-3-yl]pyrrolo[3,4-d]pyridazin-4-one

3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-3-yl]pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122424366) has the molecular formula C28H26F3N3O2S and a molecular weight of 525.60 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-3-yl]pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-3-yl]pyrrolo[3,4-d]pyridazin-4-one
• PubChem CID: 122424366
• Molecular Formula: C28H26F3N3O2S
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.17
• IUPAC Name: 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-3-yl]pyrrolo[3,4-d]pyridazin-4-one
• SMILES: CC(C)Cc1nn(C)c(=O)c2c(-c3csc(C(O)C(F)(F)F)c3)n(Cc3cccc4ccccc34)cc12
• InChI: InChI=1S/C28H26F3N3O2S/c1-16(2)11-22-21-14-34(13-18-9-6-8-17-7-4-5-10-20(17)18)25(24(21)27(36)33(3)32-22)19-12-23(37-15-19)26(35)28(29,30)31/h4-10,12,14-16,26,35H,11,13H2,1-3H3
• InChIKey: DCKXKQKCPWUIPX-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 60.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-3-yl]pyrrolo[3,4-d]pyridazin-4-one?

The IUPAC name of 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-3-yl]pyrrolo[3,4-d]pyridazin-4-one (CID 122424366) is 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-3-yl]pyrrolo[3,4-d]pyridazin-4-one.

What is the SMILES notation for 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-3-yl]pyrrolo[3,4-d]pyridazin-4-one?

The canonical SMILES for 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-3-yl]pyrrolo[3,4-d]pyridazin-4-one is CC(C)Cc1nn(C)c(=O)c2c(-c3csc(C(O)C(F)(F)F)c3)n(Cc3cccc4ccccc34)cc12.

What is the InChIKey of 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-3-yl]pyrrolo[3,4-d]pyridazin-4-one?

The InChIKey is DCKXKQKCPWUIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O2S/c1-16(2)11-22-21-14-34(13-18-9-6-8-17-7-4-5-10-20(17)18)25(24(21)27(36)33(3)32-22)19-12-23(37-15-19)26(35)28(29,30)31/h4-10,12,14-16,26,35H,11,13H2,1-3H3.

What are the key properties of 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-3-yl]pyrrolo[3,4-d]pyridazin-4-one?

3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-3-yl]pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 525.60 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-3-yl]pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122424366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).