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

C21H17F2N3O3 — CID 109200789

IUPACethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccc(F)c(F)c3)cn2)cc1
InChIInChI=1S/C21H17F2N3O3/c1-2-29-21(28)13-3-5-14(6-4-13)26-20(27)19-10-8-16(12-24-19)25-15-7-9-17(22)18(23)11-15/h3-12,25H,2H2,1H3,(H,26,27)
InChIKeyZFFXQDIDNWYBEI-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.53
Rot. Bonds6

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

ethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109200789) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is ethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate
PubChem CID109200789
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Nameethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccc(F)c(F)c3)cn2)cc1
InChIInChI=1S/C21H17F2N3O3/c1-2-29-21(28)13-3-5-14(6-4-13)26-20(27)19-10-8-16(12-24-19)25-15-7-9-17(22)18(23)11-15/h3-12,25H,2H2,1H3,(H,26,27)
InChIKeyZFFXQDIDNWYBEI-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

5-(3,4-difluoroanilino)-N-(4-ethoxyphenyl)pyridine-2-carboxamide
CID 109200045
ethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222573
5-(3,4-difluoroanilino)-N-(3,4-difluorophenyl)pyridine-2-carboxamide
CID 109200977
N-(3,4-difluorophenyl)-5-(4-ethylanilino)pyridine-2-carboxamide
CID 109198480
ethyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109200797
ethyl 4-[[6-(propylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109179210
ethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109189443
methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199301
methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109198978
ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200785
ethyl 4-[[4-(2,6-difluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109222565
5-(3,4-difluoroanilino)-N-(3-methoxyphenyl)pyridine-2-carboxamide
CID 109199817

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate (CID 109200789) is ethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccc(F)c(F)c3)cn2)cc1.
What is the InChIKey of ethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is ZFFXQDIDNWYBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c1-2-29-21(28)13-3-5-14(6-4-13)26-20(27)19-10-8-16(12-24-19)25-15-7-9-17(22)18(23)11-15/h3-12,25H,2H2,1H3,(H,26,27).
What are the key properties of ethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate?
ethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-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 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109200789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).