2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide

C23H23F2N5O3 — CID 11226076

IUPAC2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide
SMILES[H]/N=C(\N)c1cc(F)c(CNC(=O)C(OCC)n2cccc(Nc3ccccc3)c2=O)c(F)c1
InChIInChI=1S/C23H23F2N5O3/c1-2-33-23(21(31)28-13-16-17(24)11-14(20(26)27)12-18(16)25)30-10-6-9-19(22(30)32)29-15-7-4-3-5-8-15/h3-12,23,29H,2,13H2,1H3,(H3,26,27)(H,28,31)
InChIKeyRLNJRPVBYARQFG-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.01
Rot. Bonds9

About 2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide

2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide (PubChem CID 11226076) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide.

Molecular Properties

Compound Name2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide
PubChem CID11226076
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide
SMILES[H]/N=C(\N)c1cc(F)c(CNC(=O)C(OCC)n2cccc(Nc3ccccc3)c2=O)c(F)c1
InChIInChI=1S/C23H23F2N5O3/c1-2-33-23(21(31)28-13-16-17(24)11-14(20(26)27)12-18(16)25)30-10-6-9-19(22(30)32)29-15-7-4-3-5-8-15/h3-12,23,29H,2,13H2,1H3,(H3,26,27)(H,28,31)
InChIKeyRLNJRPVBYARQFG-UHFFFAOYSA-N
XLogP3.01
TPSA122.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide
CID 173196491
2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide
CID 11316953
2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetic acid
CID 22064713
N-[(3-amino-1H-indazol-6-yl)methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide
CID 11350961
N-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide
CID 72758784
N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide
CID 11282109
acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide
CID 11410651
acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide
CID 11305250
N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
CID 11419248
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
CID 69288877
(2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide
CID 69289996
acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide
CID 11237829

Frequently Asked Questions

What is the IUPAC name of 2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide?
The IUPAC name of 2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide (CID 11226076) is 2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide.
What is the SMILES notation for 2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide?
The canonical SMILES for 2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide is [H]/N=C(\N)c1cc(F)c(CNC(=O)C(OCC)n2cccc(Nc3ccccc3)c2=O)c(F)c1.
What is the InChIKey of 2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide?
The InChIKey is RLNJRPVBYARQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-2-33-23(21(31)28-13-16-17(24)11-14(20(26)27)12-18(16)25)30-10-6-9-19(22(30)32)29-15-7-4-3-5-8-15/h3-12,23,29H,2,13H2,1H3,(H3,26,27)(H,28,31).
What are the key properties of 2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide?
2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide has a molecular weight of 455.47 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide is sourced from PubChem (CID 11226076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).