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

C33H51F2N3O6Si2 — CID 66602408

IUPAC2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methylpropoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESCC(C)COCc1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12
InChIInChI=1S/C33H51F2N3O6Si2/c1-23(2)19-42-20-26-30-27(18-36-38(32(30)39)22-41-14-16-46(6,7)8)37(21-40-13-15-45(3,4)5)31(26)24-9-12-28(44-33(34)35)29(17-24)43-25-10-11-25/h9,12,17-18,23,25,33H,10-11,13-16,19-22H2,1-8H3
InChIKeyXYAOMKZEUILJAV-UHFFFAOYSA-N
MW679.95 g/mol
LogP7.80
Rot. Bonds19

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

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methylpropoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602408) has the molecular formula C33H51F2N3O6Si2 and a molecular weight of 679.95 g/mol. Its IUPAC name is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methylpropoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methylpropoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
PubChem CID66602408
Molecular FormulaC33H51F2N3O6Si2
Molecular Weight679.95 g/mol
Exact Mass679.33
IUPAC Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methylpropoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESCC(C)COCc1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12
InChIInChI=1S/C33H51F2N3O6Si2/c1-23(2)19-42-20-26-30-27(18-36-38(32(30)39)22-41-14-16-46(6,7)8)37(21-40-13-15-45(3,4)5)31(26)24-9-12-28(44-33(34)35)29(17-24)43-25-10-11-25/h9,12,17-18,23,25,33H,10-11,13-16,19-22H2,1-8H3
InChIKeyXYAOMKZEUILJAV-UHFFFAOYSA-N
XLogP7.80
TPSA85.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.95
LogP ≤ 57.80
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-methylpropoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methylpropoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (CID 66602408) is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methylpropoxymethyl)-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-methylpropoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methylpropoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is CC(C)COCc1c(-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-methylpropoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is XYAOMKZEUILJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51F2N3O6Si2/c1-23(2)19-42-20-26-30-27(18-36-38(32(30)39)22-41-14-16-46(6,7)8)37(21-40-13-15-45(3,4)5)31(26)24-9-12-28(44-33(34)35)29(17-24)43-25-10-11-25/h9,12,17-18,23,25,33H,10-11,13-16,19-22H2,1-8H3.
What are the key properties of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methylpropoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-methylpropoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 679.95 g/mol, XLogP of 7.80, 19 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-methylpropoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).