ethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate

C22H20FN3O3 — CID 109211355

IUPACethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(NCc3ccccc3F)ccn2)cc1
InChIInChI=1S/C22H20FN3O3/c1-2-29-22(28)15-7-9-17(10-8-15)26-21(27)20-13-18(11-12-24-20)25-14-16-5-3-4-6-19(16)23/h3-13H,2,14H2,1H3,(H,24,25)(H,26,27)
InChIKeyRMDQGUGTGGWVSL-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.26
Rot. Bonds7

About ethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate

ethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate (PubChem CID 109211355) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is ethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate
PubChem CID109211355
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Nameethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(NCc3ccccc3F)ccn2)cc1
InChIInChI=1S/C22H20FN3O3/c1-2-29-22(28)15-7-9-17(10-8-15)26-21(27)20-13-18(11-12-24-20)25-14-16-5-3-4-6-19(16)23/h3-13H,2,14H2,1H3,(H,24,25)(H,26,27)
InChIKeyRMDQGUGTGGWVSL-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[6-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109348113
ethyl 4-[[4-(2,6-difluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109222565
ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
CID 109257110
methyl 4-[[4-[(2-methylphenyl)methylamino]pyridine-2-carbonyl]amino]benzoate
CID 109210134
ethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222573
N-(2,4-dimethylphenyl)-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109211300
N-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109212097
4-[(2-fluorophenyl)methylamino]-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 109205673
ethyl 4-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109346884
4-[(2-chlorophenyl)methylamino]-N-(4-ethylphenyl)pyridine-2-carboxamide
CID 109211739
ethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109189443
ethyl 2-[[5-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate
CID 109189577

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate (CID 109211355) is ethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc(NCc3ccccc3F)ccn2)cc1.
What is the InChIKey of ethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate?
The InChIKey is RMDQGUGTGGWVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-2-29-22(28)15-7-9-17(10-8-15)26-21(27)20-13-18(11-12-24-20)25-14-16-5-3-4-6-19(16)23/h3-13H,2,14H2,1H3,(H,24,25)(H,26,27).
What are the key properties of ethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate?
ethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate has a molecular weight of 393.42 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109211355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).