ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate

C32H31FN4O5 — CID 42836857

IUPACethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(Nc3c(Oc4ccccc4C)cnn(-c4ccc(F)cc4)c3=O)cc2)C1
InChIInChI=1S/C32H31FN4O5/c1-3-41-32(40)23-8-6-18-36(20-23)30(38)22-10-14-25(15-11-22)35-29-28(42-27-9-5-4-7-21(27)2)19-34-37(31(29)39)26-16-12-24(33)13-17-26/h4-5,7,9-17,19,23,35H,3,6,8,18,20H2,1-2H3
InChIKeyZCCPGOOIKALURQ-UHFFFAOYSA-N
MW570.62 g/mol
LogP5.63
Rot. Bonds8

About ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate

ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate (PubChem CID 42836857) has the molecular formula C32H31FN4O5 and a molecular weight of 570.62 g/mol. Its IUPAC name is ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate
PubChem CID42836857
Molecular FormulaC32H31FN4O5
Molecular Weight570.62 g/mol
Exact Mass570.23
IUPAC Nameethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(Nc3c(Oc4ccccc4C)cnn(-c4ccc(F)cc4)c3=O)cc2)C1
InChIInChI=1S/C32H31FN4O5/c1-3-41-32(40)23-8-6-18-36(20-23)30(38)22-10-14-25(15-11-22)35-29-28(42-27-9-5-4-7-21(27)2)19-34-37(31(29)39)26-16-12-24(33)13-17-26/h4-5,7,9-17,19,23,35H,3,6,8,18,20H2,1-2H3
InChIKeyZCCPGOOIKALURQ-UHFFFAOYSA-N
XLogP5.63
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate
CID 46002248
5-(4-fluorophenoxy)-2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]pyridazin-3-one
CID 46006326
ethyl (3S)-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 29227904
ethyl 1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 55345207
ethyl 1-[4-(phenylcarbamoylamino)benzoyl]piperidine-3-carboxylate
CID 51250741
ethyl 1-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 46612215
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42759372
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 46660883
ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
CID 46524573
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate (CID 42836857) is ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(Nc3c(Oc4ccccc4C)cnn(-c4ccc(F)cc4)c3=O)cc2)C1.
What is the InChIKey of ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate?
The InChIKey is ZCCPGOOIKALURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O5/c1-3-41-32(40)23-8-6-18-36(20-23)30(38)22-10-14-25(15-11-22)35-29-28(42-27-9-5-4-7-21(27)2)19-34-37(31(29)39)26-16-12-24(33)13-17-26/h4-5,7,9-17,19,23,35H,3,6,8,18,20H2,1-2H3.
What are the key properties of ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate has a molecular weight of 570.62 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42836857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).