ethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate

C22H20FN3O3 — CID 109189443

IUPACethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(C(=O)NCc3ccccc3F)nc2)cc1
InChIInChI=1S/C22H20FN3O3/c1-2-29-22(28)15-7-9-17(10-8-15)26-18-11-12-20(24-14-18)21(27)25-13-16-5-3-4-6-19(16)23/h3-12,14,26H,2,13H2,1H3,(H,25,27)
InChIKeyYFVRNWPDEVJPAW-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.07
Rot. Bonds7

About ethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate

ethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate (PubChem CID 109189443) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is ethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
PubChem CID109189443
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Nameethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(C(=O)NCc3ccccc3F)nc2)cc1
InChIInChI=1S/C22H20FN3O3/c1-2-29-22(28)15-7-9-17(10-8-15)26-18-11-12-20(24-14-18)21(27)25-13-16-5-3-4-6-19(16)23/h3-12,14,26H,2,13H2,1H3,(H,25,27)
InChIKeyYFVRNWPDEVJPAW-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[6-(propylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109179210
methyl 4-[[6-[2-(2-fluorophenyl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109192216
5-(2-ethoxyanilino)-N-[(2-fluorophenyl)methyl]pyridine-2-carboxamide
CID 109189418
5-(ethylamino)-N-[(2-fluorophenyl)methyl]pyridine-2-carboxamide
CID 104639989
ethyl 4-[[6-[2-(dimethylamino)ethylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109185434
methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109189433
N-[(2-fluorophenyl)methyl]-5-(2-methylpropylamino)pyridine-2-carboxamide
CID 109181224
ethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200789
ethyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109188236
ethyl 2-[[5-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate
CID 109189577
5-[(2-fluorophenyl)methylamino]-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 109189465
N-[(2-fluorophenyl)methyl]-5-[(2-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109189345

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate (CID 109189443) is ethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccc(C(=O)NCc3ccccc3F)nc2)cc1.
What is the InChIKey of ethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate?
The InChIKey is YFVRNWPDEVJPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-2-29-22(28)15-7-9-17(10-8-15)26-18-11-12-20(24-14-18)21(27)25-13-16-5-3-4-6-19(16)23/h3-12,14,26H,2,13H2,1H3,(H,25,27).
What are the key properties of ethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate?
ethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate has a molecular weight of 393.42 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109189443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).