ethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate

C25H28FN5O2 — CID 59191482

IUPACethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4)c(C)c3C)CC2)nc1
InChIInChI=1S/C25H28FN5O2/c1-4-33-25(32)20-7-10-23(27-16-20)30-11-13-31(14-12-30)24-18(3)17(2)22(28-29-24)15-19-5-8-21(26)9-6-19/h5-10,16H,4,11-15H2,1-3H3
InChIKeyALIIHZDSJZMICA-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.72
Rot. Bonds6

About ethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 59191482) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID59191482
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Nameethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4)c(C)c3C)CC2)nc1
InChIInChI=1S/C25H28FN5O2/c1-4-33-25(32)20-7-10-23(27-16-20)30-11-13-31(14-12-30)24-18(3)17(2)22(28-29-24)15-19-5-8-21(26)9-6-19/h5-10,16H,4,11-15H2,1-3H3
InChIKeyALIIHZDSJZMICA-UHFFFAOYSA-N
XLogP3.72
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate 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 ethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 59191482) is ethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4)c(C)c3C)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is ALIIHZDSJZMICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-4-33-25(32)20-7-10-23(27-16-20)30-11-13-31(14-12-30)24-18(3)17(2)22(28-29-24)15-19-5-8-21(26)9-6-19/h5-10,16H,4,11-15H2,1-3H3.
What are the key properties of ethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59191482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).