2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate

C23H25F2N5O3 — CID 157242142

IUPAC2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCCN4CCC(F)(F)C4)c3)n2)cn1
InChIInChI=1S/C23H25F2N5O3/c1-28-15-19(14-26-28)30-7-5-21(31)20(27-30)12-17-3-2-4-18(11-17)13-22(32)33-10-9-29-8-6-23(24,25)16-29/h2-5,7,11,14-15H,6,8-10,12-13,16H2,1H3
InChIKeyAVILHFYEEHHVKR-UHFFFAOYSA-N
MW457.48 g/mol
LogP1.98
Rot. Bonds8

About 2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate

2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate (PubChem CID 157242142) has the molecular formula C23H25F2N5O3 and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
PubChem CID157242142
Molecular FormulaC23H25F2N5O3
Molecular Weight457.48 g/mol
Exact Mass457.19
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCCN4CCC(F)(F)C4)c3)n2)cn1
InChIInChI=1S/C23H25F2N5O3/c1-28-15-19(14-26-28)30-7-5-21(31)20(27-30)12-17-3-2-4-18(11-17)13-22(32)33-10-9-29-8-6-23(24,25)16-29/h2-5,7,11,14-15H,6,8-10,12-13,16H2,1H3
InChIKeyAVILHFYEEHHVKR-UHFFFAOYSA-N
XLogP1.98
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate (CID 157242142) is 2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate is Cn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCCN4CCC(F)(F)C4)c3)n2)cn1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The InChIKey is AVILHFYEEHHVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O3/c1-28-15-19(14-26-28)30-7-5-21(31)20(27-30)12-17-3-2-4-18(11-17)13-22(32)33-10-9-29-8-6-23(24,25)16-29/h2-5,7,11,14-15H,6,8-10,12-13,16H2,1H3.
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate has a molecular weight of 457.48 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)ethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate is sourced from PubChem (CID 157242142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).