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

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Related Compounds

FG 5893
CID 127728
Methyl 6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate
CID 1483244
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
Propan-2-yl 6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 1483238
5-Cyano-2-phenyl-6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinecarboxylic acid ethyl ester
CID 1489435
Propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 4434846
Methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 4640398
Ethyl 6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 127043209
Ethyl 6-[3-[(4-benzylphthalazin-1-yl)amino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 127043214
Ethyl 6-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 134131941
Ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 134149744
Ethyl 6-[[1-(4-benzylphthalazin-1-yl)piperidin-3-yl]amino]pyridine-3-carboxylate
CID 127043396

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).