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

C23H22FN3O5 — CID 92880714

IUPACethyl 3-[[(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H](CC)Oc2ccc(=O)n(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C23H22FN3O5/c1-3-19(22(29)25-17-7-5-6-15(14-17)23(30)31-4-2)32-20-12-13-21(28)27(26-20)18-10-8-16(24)9-11-18/h5-14,19H,3-4H2,1-2H3,(H,25,29)/t19-/m0/s1
InChIKeyQDLSXRSXNIFIHZ-IBGZPJMESA-N
MW439.44 g/mol
LogP3.34
Rot. Bonds8

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

ethyl 3-[[(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanoyl]amino]benzoate (PubChem CID 92880714) has the molecular formula C23H22FN3O5 and a molecular weight of 439.44 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanoyl]amino]benzoate
PubChem CID92880714
Molecular FormulaC23H22FN3O5
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Nameethyl 3-[[(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H](CC)Oc2ccc(=O)n(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C23H22FN3O5/c1-3-19(22(29)25-17-7-5-6-15(14-17)23(30)31-4-2)32-20-12-13-21(28)27(26-20)18-10-8-16(24)9-11-18/h5-14,19H,3-4H2,1-2H3,(H,25,29)/t19-/m0/s1
InChIKeyQDLSXRSXNIFIHZ-IBGZPJMESA-N
XLogP3.34
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-acetylphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanamide
CID 46381436
(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide
CID 92880766
(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide
CID 92880765
N-(4-acetamidophenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanamide
CID 46381454
(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
ethyl 4-[[(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate
CID 92880889
(2R)-N-(2,3-dimethylphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanamide
CID 92880709
(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 92880845
(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-[(4-methylphenyl)methyl]butanamide
CID 92880726
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanamide
CID 46381451
N-(5-chloro-2,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanamide
CID 46381403

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanoyl]amino]benzoate (CID 92880714) is ethyl 3-[[(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)[C@H](CC)Oc2ccc(=O)n(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of ethyl 3-[[(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanoyl]amino]benzoate?
The InChIKey is QDLSXRSXNIFIHZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22FN3O5/c1-3-19(22(29)25-17-7-5-6-15(14-17)23(30)31-4-2)32-20-12-13-21(28)27(26-20)18-10-8-16(24)9-11-18/h5-14,19H,3-4H2,1-2H3,(H,25,29)/t19-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanoyl]amino]benzoate?
ethyl 3-[[(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanoyl]amino]benzoate has a molecular weight of 439.44 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanoyl]amino]benzoate is sourced from PubChem (CID 92880714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).