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

C31H47F2N3O6Si2 — CID 66602291

IUPAC2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methoxyethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESCOCCc1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12
InChIInChI=1S/C31H47F2N3O6Si2/c1-38-13-12-24-28-25(19-34-36(30(28)37)21-40-15-17-44(5,6)7)35(20-39-14-16-43(2,3)4)29(24)22-8-11-26(42-31(32)33)27(18-22)41-23-9-10-23/h8,11,18-19,23,31H,9-10,12-17,20-21H2,1-7H3
InChIKeyOOIJRASRUYAWQZ-UHFFFAOYSA-N
MW651.90 g/mol
LogP6.82
Rot. Bonds18

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

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methoxyethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602291) has the molecular formula C31H47F2N3O6Si2 and a molecular weight of 651.90 g/mol. Its IUPAC name is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methoxyethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methoxyethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
PubChem CID66602291
Molecular FormulaC31H47F2N3O6Si2
Molecular Weight651.90 g/mol
Exact Mass651.30
IUPAC Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methoxyethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESCOCCc1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12
InChIInChI=1S/C31H47F2N3O6Si2/c1-38-13-12-24-28-25(19-34-36(30(28)37)21-40-15-17-44(5,6)7)35(20-39-14-16-43(2,3)4)29(24)22-8-11-26(42-31(32)33)27(18-22)41-23-9-10-23/h8,11,18-19,23,31H,9-10,12-17,20-21H2,1-7H3
InChIKeyOOIJRASRUYAWQZ-UHFFFAOYSA-N
XLogP6.82
TPSA85.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.90
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methoxyethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methoxyethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (CID 66602291) is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methoxyethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methoxyethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methoxyethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is COCCc1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12.
What is the InChIKey of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methoxyethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is OOIJRASRUYAWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47F2N3O6Si2/c1-38-13-12-24-28-25(19-34-36(30(28)37)21-40-15-17-44(5,6)7)35(20-39-14-16-43(2,3)4)29(24)22-8-11-26(42-31(32)33)27(18-22)41-23-9-10-23/h8,11,18-19,23,31H,9-10,12-17,20-21H2,1-7H3.
What are the key properties of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methoxyethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methoxyethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 651.90 g/mol, XLogP of 6.82, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methoxyethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).