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

C31H45F2N3O5Si2 — CID 66602438

IUPAC3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESC[Si](C)(C)CCOCn1ncc2c(c(C3CC3)c(-c3ccc(OC(F)F)c(OC4CC4)c3)n2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C31H45F2N3O5Si2/c1-42(2,3)15-13-38-19-35-24-18-34-36(20-39-14-16-43(4,5)6)30(37)28(24)27(21-7-8-21)29(35)22-9-12-25(41-31(32)33)26(17-22)40-23-10-11-23/h9,12,17-18,21,23,31H,7-8,10-11,13-16,19-20H2,1-6H3
InChIKeyZHNRBGHNQWYGAY-UHFFFAOYSA-N
MW633.89 g/mol
LogP7.51
Rot. Bonds16

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

3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602438) has the molecular formula C31H45F2N3O5Si2 and a molecular weight of 633.89 g/mol. Its IUPAC name is 3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
PubChem CID66602438
Molecular FormulaC31H45F2N3O5Si2
Molecular Weight633.89 g/mol
Exact Mass633.29
IUPAC Name3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
SMILESC[Si](C)(C)CCOCn1ncc2c(c(C3CC3)c(-c3ccc(OC(F)F)c(OC4CC4)c3)n2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C31H45F2N3O5Si2/c1-42(2,3)15-13-38-19-35-24-18-34-36(20-39-14-16-43(4,5)6)30(37)28(24)27(21-7-8-21)29(35)22-9-12-25(41-31(32)33)26(17-22)40-23-10-11-23/h9,12,17-18,21,23,31H,7-8,10-11,13-16,19-20H2,1-6H3
InChIKeyZHNRBGHNQWYGAY-UHFFFAOYSA-N
XLogP7.51
TPSA76.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.89
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (CID 66602438) is 3-cyclopropyl-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-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 3-cyclopropyl-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(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]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is ZHNRBGHNQWYGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F2N3O5Si2/c1-42(2,3)15-13-38-19-35-24-18-34-36(20-39-14-16-43(4,5)6)30(37)28(24)27(21-7-8-21)29(35)22-9-12-25(41-31(32)33)26(17-22)40-23-10-11-23/h9,12,17-18,21,23,31H,7-8,10-11,13-16,19-20H2,1-6H3.
What are the key properties of 3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?
3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 633.89 g/mol, XLogP of 7.51, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).