3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-7-(hydroxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one

C32H47F2N3O6Si2 — CID 66602353

IUPAC3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-7-(hydroxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESC[Si](C)(C)CCOCn1nc(CO)c2c(c(C3CC3)c(-c3ccc(OC(F)F)c(OC4CC4)c3)n2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C32H47F2N3O6Si2/c1-44(2,3)15-13-40-19-36-29(22-9-12-25(43-32(33)34)26(17-22)42-23-10-11-23)27(21-7-8-21)28-30(36)24(18-38)35-37(31(28)39)20-41-14-16-45(4,5)6/h9,12,17,21,23,32,38H,7-8,10-11,13-16,18-20H2,1-6H3
InChIKeyNETATFDYDAVAEQ-UHFFFAOYSA-N
MW663.91 g/mol
LogP7.00
Rot. Bonds17

About 3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-7-(hydroxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one

3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-7-(hydroxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602353) has the molecular formula C32H47F2N3O6Si2 and a molecular weight of 663.91 g/mol. Its IUPAC name is 3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-7-(hydroxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-7-(hydroxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
PubChem CID66602353
Molecular FormulaC32H47F2N3O6Si2
Molecular Weight663.91 g/mol
Exact Mass663.30
IUPAC Name3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-7-(hydroxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESC[Si](C)(C)CCOCn1nc(CO)c2c(c(C3CC3)c(-c3ccc(OC(F)F)c(OC4CC4)c3)n2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C32H47F2N3O6Si2/c1-44(2,3)15-13-40-19-36-29(22-9-12-25(43-32(33)34)26(17-22)42-23-10-11-23)27(21-7-8-21)28-30(36)24(18-38)35-37(31(28)39)20-41-14-16-45(4,5)6/h9,12,17,21,23,32,38H,7-8,10-11,13-16,18-20H2,1-6H3
InChIKeyNETATFDYDAVAEQ-UHFFFAOYSA-N
XLogP7.00
TPSA96.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.91
LogP ≤ 57.00
H-Bond Donors ≤ 51
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 3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-7-(hydroxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-7-(hydroxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (CID 66602353) is 3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-7-(hydroxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-7-(hydroxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-7-(hydroxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is C[Si](C)(C)CCOCn1nc(CO)c2c(c(C3CC3)c(-c3ccc(OC(F)F)c(OC4CC4)c3)n2COCC[Si](C)(C)C)c1=O.
What is the InChIKey of 3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-7-(hydroxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is NETATFDYDAVAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47F2N3O6Si2/c1-44(2,3)15-13-40-19-36-29(22-9-12-25(43-32(33)34)26(17-22)42-23-10-11-23)27(21-7-8-21)28-30(36)24(18-38)35-37(31(28)39)20-41-14-16-45(4,5)6/h9,12,17,21,23,32,38H,7-8,10-11,13-16,18-20H2,1-6H3.
What are the key properties of 3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-7-(hydroxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-7-(hydroxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 663.91 g/mol, XLogP of 7.00, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-7-(hydroxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).