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

C33H49F2N3O5Si2 — CID 66602674

IUPAC2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESCCC/C=C/c1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12
InChIInChI=1S/C33H49F2N3O5Si2/c1-8-9-10-11-26-30-27(21-36-38(32(30)39)23-41-17-19-45(5,6)7)37(22-40-16-18-44(2,3)4)31(26)24-12-15-28(43-33(34)35)29(20-24)42-25-13-14-25/h10-12,15,20-21,25,33H,8-9,13-14,16-19,22-23H2,1-7H3/b11-10+
InChIKeyZMAXDCQSQUELRJ-ZHACJKMWSA-N
MW661.94 g/mol
LogP8.45
Rot. Bonds18

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

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602674) has the molecular formula C33H49F2N3O5Si2 and a molecular weight of 661.94 g/mol. Its IUPAC name is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
PubChem CID66602674
Molecular FormulaC33H49F2N3O5Si2
Molecular Weight661.94 g/mol
Exact Mass661.32
IUPAC Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESCCC/C=C/c1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12
InChIInChI=1S/C33H49F2N3O5Si2/c1-8-9-10-11-26-30-27(21-36-38(32(30)39)23-41-17-19-45(5,6)7)37(22-40-16-18-44(2,3)4)31(26)24-12-15-28(43-33(34)35)29(20-24)42-25-13-14-25/h10-12,15,20-21,25,33H,8-9,13-14,16-19,22-23H2,1-7H3/b11-10+
InChIKeyZMAXDCQSQUELRJ-ZHACJKMWSA-N
XLogP8.45
TPSA76.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.94
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (CID 66602674) is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-pent-1-enyl]-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-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is CCC/C=C/c1c(-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-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is ZMAXDCQSQUELRJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C33H49F2N3O5Si2/c1-8-9-10-11-26-30-27(21-36-38(32(30)39)23-41-17-19-45(5,6)7)37(22-40-16-18-44(2,3)4)31(26)24-12-15-28(43-33(34)35)29(20-24)42-25-13-14-25/h10-12,15,20-21,25,33H,8-9,13-14,16-19,22-23H2,1-7H3/b11-10+.
What are the key properties of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 661.94 g/mol, XLogP of 8.45, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).