[1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl 2-methoxyacetate

C25H24FN3O4 — CID 56989599

IUPAC[1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl 2-methoxyacetate
SMILESCOCC(=O)OCc1c(C)n(Cc2ccccc2)c2c(OCc3ccc(F)cc3)nncc12
InChIInChI=1S/C25H24FN3O4/c1-17-22(15-32-23(30)16-31-2)21-12-27-28-25(33-14-19-8-10-20(26)11-9-19)24(21)29(17)13-18-6-4-3-5-7-18/h3-12H,13-16H2,1-2H3
InChIKeyAYYWSRQMBVXZRJ-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.20
Rot. Bonds9

About [1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl 2-methoxyacetate

[1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl 2-methoxyacetate (PubChem CID 56989599) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is [1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl 2-methoxyacetate.

Molecular Properties

Compound Name[1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl 2-methoxyacetate
PubChem CID56989599
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Name[1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl 2-methoxyacetate
SMILESCOCC(=O)OCc1c(C)n(Cc2ccccc2)c2c(OCc3ccc(F)cc3)nncc12
InChIInChI=1S/C25H24FN3O4/c1-17-22(15-32-23(30)16-31-2)21-12-27-28-25(33-14-19-8-10-20(26)11-9-19)24(21)29(17)13-18-6-4-3-5-7-18/h3-12H,13-16H2,1-2H3
InChIKeyAYYWSRQMBVXZRJ-UHFFFAOYSA-N
XLogP4.20
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl 2-methoxyacetate?
The IUPAC name of [1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl 2-methoxyacetate (CID 56989599) is [1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl 2-methoxyacetate.
What is the SMILES notation for [1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl 2-methoxyacetate?
The canonical SMILES for [1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl 2-methoxyacetate is COCC(=O)OCc1c(C)n(Cc2ccccc2)c2c(OCc3ccc(F)cc3)nncc12.
What is the InChIKey of [1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl 2-methoxyacetate?
The InChIKey is AYYWSRQMBVXZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-17-22(15-32-23(30)16-31-2)21-12-27-28-25(33-14-19-8-10-20(26)11-9-19)24(21)29(17)13-18-6-4-3-5-7-18/h3-12H,13-16H2,1-2H3.
What are the key properties of [1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl 2-methoxyacetate?
[1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl 2-methoxyacetate has a molecular weight of 449.48 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl 2-methoxyacetate is sourced from PubChem (CID 56989599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).