methyl 2-[[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carbonyl]amino]benzoate

C23H22FN5O4 — CID 46335170

IUPACmethyl 2-[[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C23H22FN5O4/c1-33-22(31)18-4-2-3-5-19(18)25-23(32)28-14-12-27(13-15-28)20-10-11-21(30)29(26-20)17-8-6-16(24)7-9-17/h2-11H,12-15H2,1H3,(H,25,32)
InChIKeyWCNHRUQXPKAISC-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.51
Rot. Bonds4

About methyl 2-[[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carbonyl]amino]benzoate

methyl 2-[[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 46335170) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is methyl 2-[[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carbonyl]amino]benzoate
PubChem CID46335170
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC Namemethyl 2-[[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C23H22FN5O4/c1-33-22(31)18-4-2-3-5-19(18)25-23(32)28-14-12-27(13-15-28)20-10-11-21(30)29(26-20)17-8-6-16(24)7-9-17/h2-11H,12-15H2,1H3,(H,25,32)
InChIKeyWCNHRUQXPKAISC-UHFFFAOYSA-N
XLogP2.51
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carbonyl]amino]benzoate (CID 46335170) is methyl 2-[[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of methyl 2-[[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is WCNHRUQXPKAISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4/c1-33-22(31)18-4-2-3-5-19(18)25-23(32)28-14-12-27(13-15-28)20-10-11-21(30)29(26-20)17-8-6-16(24)7-9-17/h2-11H,12-15H2,1H3,(H,25,32).
What are the key properties of methyl 2-[[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carbonyl]amino]benzoate?
methyl 2-[[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 451.46 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 46335170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).