methyl 2-[[5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate

C22H20FN3O3 — CID 109236565

IUPACmethyl 2-[[5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cncc(NCCc2ccc(F)cc2)c1
InChIInChI=1S/C22H20FN3O3/c1-29-22(28)19-4-2-3-5-20(19)26-21(27)16-12-18(14-24-13-16)25-11-10-15-6-8-17(23)9-7-15/h2-9,12-14,25H,10-11H2,1H3,(H,26,27)
InChIKeyMDWLDVUBWXISQO-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.91
Rot. Bonds7

About methyl 2-[[5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate

methyl 2-[[5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate (PubChem CID 109236565) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is methyl 2-[[5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate
PubChem CID109236565
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Namemethyl 2-[[5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cncc(NCCc2ccc(F)cc2)c1
InChIInChI=1S/C22H20FN3O3/c1-29-22(28)19-4-2-3-5-20(19)26-21(27)16-12-18(14-24-13-16)25-11-10-15-6-8-17(23)9-7-15/h2-9,12-14,25H,10-11H2,1H3,(H,26,27)
InChIKeyMDWLDVUBWXISQO-UHFFFAOYSA-N
XLogP3.91
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[5-[2-(2-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate
CID 109236389
methyl 2-[[5-(propylamino)pyridine-3-carbonyl]amino]benzoate
CID 109223106
N-(2,5-dimethylphenyl)-5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carboxamide
CID 109236524
5-[2-(4-fluorophenyl)ethylamino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109227666
5-[2-(4-fluorophenyl)ethylamino]-N-propan-2-ylpyridine-3-carboxamide
CID 109223200
N-(3-fluorophenyl)-5-[2-(4-methoxyphenyl)ethylamino]pyridine-3-carboxamide
CID 109236961
methyl 2-[[5-(cyclopropylamino)pyridine-3-carbonyl]amino]benzoate
CID 109223896
methyl 2-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109156658
N-[2-(4-fluorophenyl)ethyl]-5-(3-methoxypropylamino)pyridine-3-carboxamide
CID 109228217
N-(3-fluorophenyl)-5-(2-phenylethylamino)pyridine-3-carboxamide
CID 109235989
methyl 2-[[5-(3-methylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109241968
methyl 2-[[5-(cyclopentylamino)pyridine-3-carbonyl]amino]benzoate
CID 109226206

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate (CID 109236565) is methyl 2-[[5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cncc(NCCc2ccc(F)cc2)c1.
What is the InChIKey of methyl 2-[[5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate?
The InChIKey is MDWLDVUBWXISQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-29-22(28)19-4-2-3-5-20(19)26-21(27)16-12-18(14-24-13-16)25-11-10-15-6-8-17(23)9-7-15/h2-9,12-14,25H,10-11H2,1H3,(H,26,27).
What are the key properties of methyl 2-[[5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate?
methyl 2-[[5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate has a molecular weight of 393.42 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[2-(4-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109236565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).