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

C32H47F2N3O6Si2 — CID 66602350

IUPAC3-[cyclopropyl(hydroxy)methyl]-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESC[Si](C)(C)CCOCn1ncc2c(c(C(O)C3CC3)c(-c3ccc(OC(F)F)c(OC4CC4)c3)n2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C32H47F2N3O6Si2/c1-44(2,3)15-13-40-19-36-24-18-35-37(20-41-14-16-45(4,5)6)31(39)27(24)28(30(38)21-7-8-21)29(36)22-9-12-25(43-32(33)34)26(17-22)42-23-10-11-23/h9,12,17-18,21,23,30,32,38H,7-8,10-11,13-16,19-20H2,1-6H3
InChIKeyVWSVEKWLDNTBDD-UHFFFAOYSA-N
MW663.91 g/mol
LogP7.08
Rot. Bonds17

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

3-[cyclopropyl(hydroxy)methyl]-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602350) has the molecular formula C32H47F2N3O6Si2 and a molecular weight of 663.91 g/mol. Its IUPAC name is 3-[cyclopropyl(hydroxy)methyl]-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name3-[cyclopropyl(hydroxy)methyl]-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
PubChem CID66602350
Molecular FormulaC32H47F2N3O6Si2
Molecular Weight663.91 g/mol
Exact Mass663.30
IUPAC Name3-[cyclopropyl(hydroxy)methyl]-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESC[Si](C)(C)CCOCn1ncc2c(c(C(O)C3CC3)c(-c3ccc(OC(F)F)c(OC4CC4)c3)n2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C32H47F2N3O6Si2/c1-44(2,3)15-13-40-19-36-24-18-35-37(20-41-14-16-45(4,5)6)31(39)27(24)28(30(38)21-7-8-21)29(36)22-9-12-25(43-32(33)34)26(17-22)42-23-10-11-23/h9,12,17-18,21,23,30,32,38H,7-8,10-11,13-16,19-20H2,1-6H3
InChIKeyVWSVEKWLDNTBDD-UHFFFAOYSA-N
XLogP7.08
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 ≤ 57.08
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(hydroxy)methyl]-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 3-[cyclopropyl(hydroxy)methyl]-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (CID 66602350) is 3-[cyclopropyl(hydroxy)methyl]-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 3-[cyclopropyl(hydroxy)methyl]-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 3-[cyclopropyl(hydroxy)methyl]-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is C[Si](C)(C)CCOCn1ncc2c(c(C(O)C3CC3)c(-c3ccc(OC(F)F)c(OC4CC4)c3)n2COCC[Si](C)(C)C)c1=O.
What is the InChIKey of 3-[cyclopropyl(hydroxy)methyl]-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is VWSVEKWLDNTBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47F2N3O6Si2/c1-44(2,3)15-13-40-19-36-24-18-35-37(20-41-14-16-45(4,5)6)31(39)27(24)28(30(38)21-7-8-21)29(36)22-9-12-25(43-32(33)34)26(17-22)42-23-10-11-23/h9,12,17-18,21,23,30,32,38H,7-8,10-11,13-16,19-20H2,1-6H3.
What are the key properties of 3-[cyclopropyl(hydroxy)methyl]-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
3-[cyclopropyl(hydroxy)methyl]-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 663.91 g/mol, XLogP of 7.08, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(hydroxy)methyl]-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).