ethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate

C21H24FN3O5 — CID 119051226

IUPACethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(COC)CCCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C21H24FN3O5/c1-3-30-20(28)21(14-29-2)11-4-12-24(13-21)19(27)17-9-10-18(26)25(23-17)16-7-5-15(22)6-8-16/h5-10H,3-4,11-14H2,1-2H3
InChIKeyMTYBCABBHNQPKV-UHFFFAOYSA-N
MW417.44 g/mol
LogP1.80
Rot. Bonds6

About ethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate

ethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate (PubChem CID 119051226) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate
PubChem CID119051226
Molecular FormulaC21H24FN3O5
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Nameethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(COC)CCCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C21H24FN3O5/c1-3-30-20(28)21(14-29-2)11-4-12-24(13-21)19(27)17-9-10-18(26)25(23-17)16-7-5-15(22)6-8-16/h5-10H,3-4,11-14H2,1-2H3
InChIKeyMTYBCABBHNQPKV-UHFFFAOYSA-N
XLogP1.80
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-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

Related Compounds

(3R)-1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695620
ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25291959
2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one
CID 96534579
ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate
CID 42378448
2-(4-fluorophenyl)-6-[(3S)-3-(methylamino)piperidine-1-carbonyl]pyridazin-3-one
CID 124574819
6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 119593433
6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 100633675
methyl 1-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 51114145
6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 124589320
ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate
CID 45203915
ethyl 1-benzoyl-3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 110215377
6-[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 122057167

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate (CID 119051226) is ethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate is CCOC(=O)C1(COC)CCCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of ethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate?
The InChIKey is MTYBCABBHNQPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5/c1-3-30-20(28)21(14-29-2)11-4-12-24(13-21)19(27)17-9-10-18(26)25(23-17)16-7-5-15(22)6-8-16/h5-10H,3-4,11-14H2,1-2H3.
What are the key properties of ethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate?
ethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate is sourced from PubChem (CID 119051226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).