ethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate

C22H20FN3O5 — CID 92880889

IUPACethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(=O)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H20FN3O5/c1-3-30-22(29)15-4-8-17(9-5-15)24-21(28)14(2)31-19-12-13-20(27)26(25-19)18-10-6-16(23)7-11-18/h4-14H,3H2,1-2H3,(H,24,28)/t14-/m1/s1
InChIKeyHMZXPBDXNVBFPQ-CQSZACIVSA-N
MW425.42 g/mol
LogP2.95
Rot. Bonds7

About ethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate

ethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate (PubChem CID 92880889) has the molecular formula C22H20FN3O5 and a molecular weight of 425.42 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate
PubChem CID92880889
Molecular FormulaC22H20FN3O5
Molecular Weight425.42 g/mol
Exact Mass425.14
IUPAC Nameethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(=O)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H20FN3O5/c1-3-30-22(29)15-4-8-17(9-5-15)24-21(28)14(2)31-19-12-13-20(27)26(25-19)18-10-6-16(23)7-11-18/h4-14H,3H2,1-2H3,(H,24,28)/t14-/m1/s1
InChIKeyHMZXPBDXNVBFPQ-CQSZACIVSA-N
XLogP2.95
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate
CID 92881002
N-(4-bromophenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 46381525
(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 92880924
(2R)-N-(3,4-difluorophenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 92880919
ethyl 3-[[(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanoyl]amino]benzoate
CID 92880714
N-(4-acetamidophenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanamide
CID 46381454
(2R)-N-(4-bromo-3-methylphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 92880903
(2R)-N-(4-acetylphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanamide
CID 92895677
N-(4-acetylphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanamide
CID 46381392
(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 92880845
(2R)-N-(2-ethoxyphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 92880917
N-(2-fluorophenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 46381491

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate (CID 92880889) is ethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(=O)n(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate?
The InChIKey is HMZXPBDXNVBFPQ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20FN3O5/c1-3-30-22(29)15-4-8-17(9-5-15)24-21(28)14(2)31-19-12-13-20(27)26(25-19)18-10-6-16(23)7-11-18/h4-14H,3H2,1-2H3,(H,24,28)/t14-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate?
ethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate has a molecular weight of 425.42 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate is sourced from PubChem (CID 92880889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).