ethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate

C22H20FN3O3 — CID 109156667

IUPACethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(NCc3ccc(F)cc3)nc2)cc1
InChIInChI=1S/C22H20FN3O3/c1-2-29-22(28)16-5-10-19(11-6-16)26-21(27)17-7-12-20(25-14-17)24-13-15-3-8-18(23)9-4-15/h3-12,14H,2,13H2,1H3,(H,24,25)(H,26,27)
InChIKeyHAOCHPYWHGWCNY-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.26
Rot. Bonds7

About ethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate

ethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate (PubChem CID 109156667) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is ethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
PubChem CID109156667
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Nameethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(NCc3ccc(F)cc3)nc2)cc1
InChIInChI=1S/C22H20FN3O3/c1-2-29-22(28)16-5-10-19(11-6-16)26-21(27)17-7-12-20(25-14-17)24-13-15-3-8-18(23)9-4-15/h3-12,14H,2,13H2,1H3,(H,24,25)(H,26,27)
InChIKeyHAOCHPYWHGWCNY-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-(benzylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155551
N-[4-(dimethylamino)phenyl]-6-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 109156661
methyl 4-[[6-[(4-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109156010
4-fluoro-N-[6-[(4-methylphenyl)methylamino]-3-pyridinyl]benzamide
CID 113011762
N-[6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-methylbenzamide
CID 113012110
ethyl 4-[[6-[2-(dimethylamino)ethylamino]pyridine-3-carbonyl]amino]benzoate
CID 109153832
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
ethyl 6-[2-(4-fluorophenyl)ethylamino]pyridine-3-carboxylate
CID 30059064
4-methyl-N-[6-[(4-methylphenyl)methylamino]-3-pyridinyl]benzamide
CID 113011759
methyl 2-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109156658
N-(4-bromophenyl)-6-[(4-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109155992
N-(3,4-difluorophenyl)-6-[(4-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109156026

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate (CID 109156667) is ethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(NCc3ccc(F)cc3)nc2)cc1.
What is the InChIKey of ethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate?
The InChIKey is HAOCHPYWHGWCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-2-29-22(28)16-5-10-19(11-6-16)26-21(27)17-7-12-20(25-14-17)24-13-15-3-8-18(23)9-4-15/h3-12,14H,2,13H2,1H3,(H,24,25)(H,26,27).
What are the key properties of ethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate?
ethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-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-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109156667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).