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

C21H17F2N3O3 — CID 109179002

IUPACethyl 2-[[4-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(C(=O)Nc2ccc(F)c(F)c2)ccn1
InChIInChI=1S/C21H17F2N3O3/c1-2-29-21(28)15-5-3-4-6-18(15)26-19-11-13(9-10-24-19)20(27)25-14-7-8-16(22)17(23)12-14/h3-12H,2H2,1H3,(H,24,26)(H,25,27)
InChIKeySCMRENMGAGIIGQ-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.53
Rot. Bonds6

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

ethyl 2-[[4-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate (PubChem CID 109179002) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is ethyl 2-[[4-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
PubChem CID109179002
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Nameethyl 2-[[4-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(C(=O)Nc2ccc(F)c(F)c2)ccn1
InChIInChI=1S/C21H17F2N3O3/c1-2-29-21(28)15-5-3-4-6-18(15)26-19-11-13(9-10-24-19)20(27)25-14-7-8-16(22)17(23)12-14/h3-12H,2H2,1H3,(H,24,26)(H,25,27)
InChIKeySCMRENMGAGIIGQ-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-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate
CID 109177554
N-(3,4-difluorophenyl)-2-(2,4-dimethylanilino)pyridine-4-carboxamide
CID 109176615
ethyl 4-[[2-(2-methoxyanilino)pyridine-4-carbonyl]amino]benzoate
CID 109177937
ethyl 2-[[5-[(4-chlorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109163526
ethyl 4-[(2-anilinopyridine-4-carbonyl)amino]benzoate
CID 109176152
N-(3,4-difluorophenyl)-2-[(2-methylphenyl)methylamino]pyridine-4-carboxamide
CID 109169746
N-(3,4-difluorophenyl)-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide
CID 109178406
ethyl 2-[[2-(butylamino)pyridine-4-carbonyl]amino]benzoate
CID 109165643
methyl 2-[[2-(4-fluoroanilino)pyridine-4-carbonyl]amino]benzoate
CID 109177338
methyl 2-[[2-(4-ethylanilino)pyridine-4-carbonyl]amino]benzoate
CID 109176912
methyl 2-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222267
ethyl 2-[[6-[(4-chlorobenzoyl)amino]-3-pyridinyl]amino]benzoate
CID 113037011

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate (CID 109179002) is ethyl 2-[[4-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(C(=O)Nc2ccc(F)c(F)c2)ccn1.
What is the InChIKey of ethyl 2-[[4-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate?
The InChIKey is SCMRENMGAGIIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c1-2-29-21(28)15-5-3-4-6-18(15)26-19-11-13(9-10-24-19)20(27)25-14-7-8-16(22)17(23)12-14/h3-12H,2H2,1H3,(H,24,26)(H,25,27).
What are the key properties of ethyl 2-[[4-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate?
ethyl 2-[[4-[(3,4-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-[[4-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 109179002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).