2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(ethoxymethyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one

C25H33F2N3O5Si — CID 66602275

About 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(ethoxymethyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(ethoxymethyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602275) has the molecular formula C25H33F2N3O5Si and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(ethoxymethyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(ethoxymethyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
• PubChem CID: 66602275
• Molecular Formula: C25H33F2N3O5Si
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.22
• IUPAC Name: 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(ethoxymethyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
• SMILES: CCOCc1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cn[nH]c(=O)c12
• InChI: InChI=1S/C25H33F2N3O5Si/c1-5-32-14-18-22-19(13-28-29-24(22)31)30(15-33-10-11-36(2,3)4)23(18)16-6-9-20(35-25(26)27)21(12-16)34-17-7-8-17/h6,9,12-13,17,25H,5,7-8,10-11,14-15H2,1-4H3,(H,29,31)
• InChIKey: LODCLXZWTXDXKM-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 87.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(ethoxymethyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?

The IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(ethoxymethyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 66602275) is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(ethoxymethyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.

What is the SMILES notation for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(ethoxymethyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?

The canonical SMILES for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(ethoxymethyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is CCOCc1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cn[nH]c(=O)c12.

What is the InChIKey of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(ethoxymethyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?

The InChIKey is LODCLXZWTXDXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3O5Si/c1-5-32-14-18-22-19(13-28-29-24(22)31)30(15-33-10-11-36(2,3)4)23(18)16-6-9-20(35-25(26)27)21(12-16)34-17-7-8-17/h6,9,12-13,17,25H,5,7-8,10-11,14-15H2,1-4H3,(H,29,31).

What are the key properties of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(ethoxymethyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(ethoxymethyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 521.64 g/mol, XLogP of 5.38, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(ethoxymethyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).