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

C30H41F2N3O4Si2 — CID 66602431

IUPAC2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-triethylsilylethynyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESCC[Si](C#Cc1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cn[nH]c(=O)c12)(CC)CC
InChIInChI=1S/C30H41F2N3O4Si2/c1-7-41(8-2,9-3)16-14-23-27-24(19-33-34-29(27)36)35(20-37-15-17-40(4,5)6)28(23)21-10-13-25(39-30(31)32)26(18-21)38-22-11-12-22/h10,13,18-19,22,30H,7-9,11-12,15,17,20H2,1-6H3,(H,34,36)
InChIKeyGPNIFVLEUDISOF-UHFFFAOYSA-N
MW601.84 g/mol
LogP7.25
Rot. Bonds13

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

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-triethylsilylethynyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602431) has the molecular formula C30H41F2N3O4Si2 and a molecular weight of 601.84 g/mol. Its IUPAC name is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-triethylsilylethynyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-triethylsilylethynyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
PubChem CID66602431
Molecular FormulaC30H41F2N3O4Si2
Molecular Weight601.84 g/mol
Exact Mass601.26
IUPAC Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-triethylsilylethynyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESCC[Si](C#Cc1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cn[nH]c(=O)c12)(CC)CC
InChIInChI=1S/C30H41F2N3O4Si2/c1-7-41(8-2,9-3)16-14-23-27-24(19-33-34-29(27)36)35(20-37-15-17-40(4,5)6)28(23)21-10-13-25(39-30(31)32)26(18-21)38-22-11-12-22/h10,13,18-19,22,30H,7-9,11-12,15,17,20H2,1-6H3,(H,34,36)
InChIKeyGPNIFVLEUDISOF-UHFFFAOYSA-N
XLogP7.25
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.84
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-triethylsilylethynyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-triethylsilylethynyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 66602431) is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-triethylsilylethynyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-triethylsilylethynyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-triethylsilylethynyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is CC[Si](C#Cc1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cn[nH]c(=O)c12)(CC)CC.
What is the InChIKey of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-triethylsilylethynyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is GPNIFVLEUDISOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2N3O4Si2/c1-7-41(8-2,9-3)16-14-23-27-24(19-33-34-29(27)36)35(20-37-15-17-40(4,5)6)28(23)21-10-13-25(39-30(31)32)26(18-21)38-22-11-12-22/h10,13,18-19,22,30H,7-9,11-12,15,17,20H2,1-6H3,(H,34,36).
What are the key properties of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-triethylsilylethynyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-triethylsilylethynyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 601.84 g/mol, XLogP of 7.25, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(2-triethylsilylethynyl)-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).