ethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate

C21H17F2N3O3 — CID 109246267

IUPACethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cncc(Nc2ccc(F)cc2F)c1
InChIInChI=1S/C21H17F2N3O3/c1-2-29-21(28)16-5-3-4-6-18(16)26-20(27)13-9-15(12-24-11-13)25-19-8-7-14(22)10-17(19)23/h3-12,25H,2H2,1H3,(H,26,27)
InChIKeyLFFRSBMTTLBDGA-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.53
Rot. Bonds6

About ethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate

ethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109246267) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is ethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate
PubChem CID109246267
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Nameethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cncc(Nc2ccc(F)cc2F)c1
InChIInChI=1S/C21H17F2N3O3/c1-2-29-21(28)16-5-3-4-6-18(16)26-20(27)13-9-15(12-24-11-13)25-19-8-7-14(22)10-17(19)23/h3-12,25H,2H2,1H3,(H,26,27)
InChIKeyLFFRSBMTTLBDGA-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

N-(2,4-difluorophenyl)-5-(2-ethoxyanilino)pyridine-3-carboxamide
CID 109245433
ethyl 2-[[5-[(2,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109242711
ethyl 2-[[5-[(2,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164884
ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109244137
5-(2,4-difluoroanilino)-N-(2,4-dimethylphenyl)pyridine-3-carboxamide
CID 109242709
N-(2,4-difluorophenyl)-5-(4-ethoxyanilino)pyridine-3-carboxamide
CID 109245490
ethyl 2-[[5-(cyclopropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109223741
N-(2,4-difluorophenyl)-5-(2,3,4-trifluoroanilino)pyridine-3-carboxamide
CID 109246256
N-(2,4-difluorophenyl)-5-(2,4-dimethylanilino)pyridine-3-carboxamide
CID 109242767
N-(2-ethylphenyl)-5-(2-fluoroanilino)pyridine-3-carboxamide
CID 109243335
ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109107303
N-(4-chlorophenyl)-5-(2,4-difluoroanilino)pyridine-3-carboxamide
CID 109244598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate (CID 109246267) is ethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cncc(Nc2ccc(F)cc2F)c1.
What is the InChIKey of ethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is LFFRSBMTTLBDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c1-2-29-21(28)16-5-3-4-6-18(16)26-20(27)13-9-15(12-24-11-13)25-19-8-7-14(22)10-17(19)23/h3-12,25H,2H2,1H3,(H,26,27).
What are the key properties of ethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate?
ethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]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-difluoroanilino)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109246267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).