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

C30H45F2N3O6Si2 — CID 66602441

IUPAC2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(methoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESCOCc1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12
InChIInChI=1S/C30H45F2N3O6Si2/c1-37-18-23-27-24(17-33-35(29(27)36)20-39-13-15-43(5,6)7)34(19-38-12-14-42(2,3)4)28(23)21-8-11-25(41-30(31)32)26(16-21)40-22-9-10-22/h8,11,16-17,22,30H,9-10,12-15,18-20H2,1-7H3
InChIKeyHGVMTYJWRGPZSD-UHFFFAOYSA-N
MW637.87 g/mol
LogP6.78
Rot. Bonds17

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

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(methoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602441) has the molecular formula C30H45F2N3O6Si2 and a molecular weight of 637.87 g/mol. Its IUPAC name is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(methoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(methoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
PubChem CID66602441
Molecular FormulaC30H45F2N3O6Si2
Molecular Weight637.87 g/mol
Exact Mass637.28
IUPAC Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(methoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESCOCc1c(-c2ccc(OC(F)F)c(OC3CC3)c2)n(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12
InChIInChI=1S/C30H45F2N3O6Si2/c1-37-18-23-27-24(17-33-35(29(27)36)20-39-13-15-43(5,6)7)34(19-38-12-14-42(2,3)4)28(23)21-8-11-25(41-30(31)32)26(16-21)40-22-9-10-22/h8,11,16-17,22,30H,9-10,12-15,18-20H2,1-7H3
InChIKeyHGVMTYJWRGPZSD-UHFFFAOYSA-N
XLogP6.78
TPSA85.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.87
LogP ≤ 56.78
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-(methoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(methoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (CID 66602441) is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(methoxymethyl)-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-(methoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(methoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is 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-(methoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is HGVMTYJWRGPZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45F2N3O6Si2/c1-37-18-23-27-24(17-33-35(29(27)36)20-39-13-15-43(5,6)7)34(19-38-12-14-42(2,3)4)28(23)21-8-11-25(41-30(31)32)26(16-21)40-22-9-10-22/h8,11,16-17,22,30H,9-10,12-15,18-20H2,1-7H3.
What are the key properties of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(methoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-(methoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 637.87 g/mol, XLogP of 6.78, 17 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-(methoxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).