ethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate

C21H17F2N3O3 — CID 109222573

IUPACethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(C(=O)Nc3ccc(F)c(F)c3)c2)cc1
InChIInChI=1S/C21H17F2N3O3/c1-2-29-21(28)13-3-5-14(6-4-13)25-16-9-10-24-19(12-16)20(27)26-15-7-8-17(22)18(23)11-15/h3-12H,2H2,1H3,(H,24,25)(H,26,27)
InChIKeyOGTVCHLHHXSUGA-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.53
Rot. Bonds6

About ethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate

ethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate (PubChem CID 109222573) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is ethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
PubChem CID109222573
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Nameethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(C(=O)Nc3ccc(F)c(F)c3)c2)cc1
InChIInChI=1S/C21H17F2N3O3/c1-2-29-21(28)13-3-5-14(6-4-13)25-16-9-10-24-19(12-16)20(27)26-15-7-8-17(22)18(23)11-15/h3-12H,2H2,1H3,(H,24,25)(H,26,27)
InChIKeyOGTVCHLHHXSUGA-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 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200789
ethyl 4-[[4-(2,6-difluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109222565
ethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate
CID 109211355
methyl 4-[[2-[(3-chloro-4-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221255
ethyl 4-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109207240
ethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate
CID 109217360
methyl 2-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222267
2-N-(3,4-difluorophenyl)-4-N-(4-ethylphenyl)pyridine-2,4-dicarboxamide
CID 109092288
ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317016
N-(3,4-difluorophenyl)-4-(3-methoxypropylamino)pyridine-2-carboxamide
CID 109206385
4-(4-acetylanilino)-N-(4-acetylphenyl)pyridine-2-carboxamide
CID 109222150
4-amino-N-(3,4-difluorophenyl)pyridine-2-carboxamide
CID 62154867

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate (CID 109222573) is ethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccnc(C(=O)Nc3ccc(F)c(F)c3)c2)cc1.
What is the InChIKey of ethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
The InChIKey is OGTVCHLHHXSUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c1-2-29-21(28)13-3-5-14(6-4-13)25-16-9-10-24-19(12-16)20(27)26-15-7-8-17(22)18(23)11-15/h3-12H,2H2,1H3,(H,24,25)(H,26,27).
What are the key properties of ethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
ethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-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 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109222573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).