methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate

C21H19FN4O4 — CID 25290649

IUPACmethyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2cccc(F)c2)cc(NC(=O)Cn2cccn2)c1
InChIInChI=1S/C21H19FN4O4/c1-30-21(29)16-8-14(12-23-20(28)15-4-2-5-17(22)10-15)9-18(11-16)25-19(27)13-26-7-3-6-24-26/h2-11H,12-13H2,1H3,(H,23,28)(H,25,27)
InChIKeyVTAZVFNYDBCFLU-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.38
Rot. Bonds7

About methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate

methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate (PubChem CID 25290649) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate
PubChem CID25290649
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Namemethyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2cccc(F)c2)cc(NC(=O)Cn2cccn2)c1
InChIInChI=1S/C21H19FN4O4/c1-30-21(29)16-8-14(12-23-20(28)15-4-2-5-17(22)10-15)9-18(11-16)25-19(27)13-26-7-3-6-24-26/h2-11H,12-13H2,1H3,(H,23,28)(H,25,27)
InChIKeyVTAZVFNYDBCFLU-UHFFFAOYSA-N
XLogP2.38
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate with MolForge

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Related Compounds

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CID 26319198
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CID 26274916
methyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate
CID 42355828
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
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3-(2-methylpropoxy)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
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4-chloro-3-methylsulfonyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
CID 55978865
methyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate
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1-(4-fluorophenyl)-5-propan-2-yl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]pyrazole-4-carboxamide
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N,N-dimethyl-3-[(2-pyrazol-1-ylacetyl)amino]benzamide
CID 33366231
dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 22195741
methyl 3-[[(3,5-dimethoxybenzoyl)amino]methyl]-5-[(2-phenylacetyl)amino]benzoate
CID 42406364
2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate?
The IUPAC name of methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate (CID 25290649) is methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate is COC(=O)c1cc(CNC(=O)c2cccc(F)c2)cc(NC(=O)Cn2cccn2)c1.
What is the InChIKey of methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate?
The InChIKey is VTAZVFNYDBCFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-30-21(29)16-8-14(12-23-20(28)15-4-2-5-17(22)10-15)9-18(11-16)25-19(27)13-26-7-3-6-24-26/h2-11H,12-13H2,1H3,(H,23,28)(H,25,27).
What are the key properties of methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate?
methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate has a molecular weight of 410.41 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate is sourced from PubChem (CID 25290649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).