ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate

C21H17F2N3O3 — CID 109164884

IUPACethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccc(C(=O)Nc2ccc(F)cc2F)cn1
InChIInChI=1S/C21H17F2N3O3/c1-2-29-21(28)15-5-3-4-6-17(15)25-19-10-7-13(12-24-19)20(27)26-18-9-8-14(22)11-16(18)23/h3-12H,2H2,1H3,(H,24,25)(H,26,27)
InChIKeyBEYXJORAUNZATE-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.53
Rot. Bonds6

About ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate

ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate (PubChem CID 109164884) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
PubChem CID109164884
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Nameethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccc(C(=O)Nc2ccc(F)cc2F)cn1
InChIInChI=1S/C21H17F2N3O3/c1-2-29-21(28)15-5-3-4-6-17(15)25-19-10-7-13(12-24-19)20(27)26-18-9-8-14(22)11-16(18)23/h3-12H,2H2,1H3,(H,24,25)(H,26,27)
InChIKeyBEYXJORAUNZATE-UHFFFAOYSA-N
XLogP4.53
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359813
ethyl 2-[[5-[(4-chlorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109163526
ethyl 2-[[6-(4-ethylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162871
ethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109246267
ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318653
ethyl 2-[[6-[(4-fluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate
CID 113051053
N-(2,4-difluorophenyl)-6-(2,4-dimethylanilino)pyridine-3-carboxamide
CID 109162562
ethyl 2-[[5-(2-methylpropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109151943
ethyl 2-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19153895
ethyl 2-[[6-[(4-chlorobenzoyl)amino]-3-pyridinyl]amino]benzoate
CID 113037011
ethyl 2-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109153975
ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109161084

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate (CID 109164884) is ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ccc(C(=O)Nc2ccc(F)cc2F)cn1.
What is the InChIKey of ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate?
The InChIKey is BEYXJORAUNZATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c1-2-29-21(28)15-5-3-4-6-17(15)25-19-10-7-13(12-24-19)20(27)26-18-9-8-14(22)11-16(18)23/h3-12H,2H2,1H3,(H,24,25)(H,26,27).
What are the key properties of ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate?
ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate has a molecular weight of 397.38 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 109164884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).