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

C30H28F3N3O2 — CID 122424337

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

3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122424337) has the molecular formula C30H28F3N3O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one
• PubChem CID: 122424337
• Molecular Formula: C30H28F3N3O2
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.21
• IUPAC Name: 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one
• SMILES: CC(C)Cc1nn(C)c(=O)c2c(-c3cccc(C(O)C(F)(F)F)c3)n(Cc3cccc4ccccc34)cc12
• InChI: InChI=1S/C30H28F3N3O2/c1-18(2)14-25-24-17-36(16-22-12-6-9-19-8-4-5-13-23(19)22)27(26(24)29(38)35(3)34-25)20-10-7-11-21(15-20)28(37)30(31,32)33/h4-13,15,17-18,28,37H,14,16H2,1-3H3
• InChIKey: BYHCZQHGSWVEEQ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 60.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one (CID 122424337) is 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one.

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

The canonical SMILES for 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one is CC(C)Cc1nn(C)c(=O)c2c(-c3cccc(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-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one?

The InChIKey is BYHCZQHGSWVEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O2/c1-18(2)14-25-24-17-36(16-22-12-6-9-19-8-4-5-13-23(19)22)27(26(24)29(38)35(3)34-25)20-10-7-11-21(15-20)28(37)30(31,32)33/h4-13,15,17-18,28,37H,14,16H2,1-3H3.

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

3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 519.57 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122424337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).