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

C24H22FN3O3 — CID 19437738

IUPAC[1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl acetate
SMILESCC(=O)OCc1c(C)n(Cc2ccccc2)c2c(OCc3ccc(F)cc3)nncc12
InChIInChI=1S/C24H22FN3O3/c1-16-22(15-30-17(2)29)21-12-26-27-24(31-14-19-8-10-20(25)11-9-19)23(21)28(16)13-18-6-4-3-5-7-18/h3-12H,13-15H2,1-2H3
InChIKeyCFWGNVDKHWRGFB-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.57
Rot. Bonds7

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

[1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl acetate (PubChem CID 19437738) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is [1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl acetate.

Molecular Properties

Compound Name[1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl acetate
PubChem CID19437738
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name[1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl acetate
SMILESCC(=O)OCc1c(C)n(Cc2ccccc2)c2c(OCc3ccc(F)cc3)nncc12
InChIInChI=1S/C24H22FN3O3/c1-16-22(15-30-17(2)29)21-12-26-27-24(31-14-19-8-10-20(25)11-9-19)23(21)28(16)13-18-6-4-3-5-7-18/h3-12H,13-15H2,1-2H3
InChIKeyCFWGNVDKHWRGFB-UHFFFAOYSA-N
XLogP4.57
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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 acetate?
The IUPAC name of [1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl acetate (CID 19437738) is [1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl acetate.
What is the SMILES notation for [1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl acetate?
The canonical SMILES for [1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl acetate is CC(=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 acetate?
The InChIKey is CFWGNVDKHWRGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-16-22(15-30-17(2)29)21-12-26-27-24(31-14-19-8-10-20(25)11-9-19)23(21)28(16)13-18-6-4-3-5-7-18/h3-12H,13-15H2,1-2H3.
What are the key properties of [1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl acetate?
[1-benzyl-7-[(4-fluorophenyl)methoxy]-2-methylpyrrolo[2,3-d]pyridazin-3-yl]methyl acetate has a molecular weight of 419.46 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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 acetate is sourced from PubChem (CID 19437738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).