(2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride

C23H24ClF2N5O2 — CID 69290697

IUPAC(2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)cc(-c3cccc(N)n3)cc2F)cc1
InChIInChI=1S/C23H23F2N5O2.ClH/c1-2-32-21(23(31)29-12-13-6-8-14(9-7-13)22(27)28)20-16(24)10-15(11-17(20)25)18-4-3-5-19(26)30-18;/h3-11,21H,2,12H2,1H3,(H2,26,30)(H3,27,28)(H,29,31);1H/t21-;/m0./s1
InChIKeyGWIXQBXEISDZBM-BOXHHOBZSA-N
MW475.93 g/mol
LogP3.71
Rot. Bonds8

About (2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride

(2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride (PubChem CID 69290697) has the molecular formula C23H24ClF2N5O2 and a molecular weight of 475.93 g/mol. Its IUPAC name is (2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride
PubChem CID69290697
Molecular FormulaC23H24ClF2N5O2
Molecular Weight475.93 g/mol
Exact Mass475.16
IUPAC Name(2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)cc(-c3cccc(N)n3)cc2F)cc1
InChIInChI=1S/C23H23F2N5O2.ClH/c1-2-32-21(23(31)29-12-13-6-8-14(9-7-13)22(27)28)20-16(24)10-15(11-17(20)25)18-4-3-5-19(26)30-18;/h3-11,21H,2,12H2,1H3,(H2,26,30)(H3,27,28)(H,29,31);1H/t21-;/m0./s1
InChIKeyGWIXQBXEISDZBM-BOXHHOBZSA-N
XLogP3.71
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-pyridin-2-ylphenyl)-2-ethoxyacetamide;hydrochloride
CID 69291802
(2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide
CID 10457717
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938
methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate
CID 69290663
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
CID 69288877
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride
CID 69291792
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide
CID 69290964
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-methylphenoxy)phenyl]-2-ethoxyacetamide
CID 69292097
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-methylpropoxy)phenyl]-2-ethoxyacetamide;hydrochloride
CID 69290475
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-ethoxyacetamide
CID 69290681
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxyphenyl)acetamide;hydrochloride
CID 69289199
methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate
CID 69290849

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride?
The IUPAC name of (2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride (CID 69290697) is (2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride.
What is the SMILES notation for (2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride?
The canonical SMILES for (2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)cc(-c3cccc(N)n3)cc2F)cc1.
What is the InChIKey of (2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride?
The InChIKey is GWIXQBXEISDZBM-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H23F2N5O2.ClH/c1-2-32-21(23(31)29-12-13-6-8-14(9-7-13)22(27)28)20-16(24)10-15(11-17(20)25)18-4-3-5-19(26)30-18;/h3-11,21H,2,12H2,1H3,(H2,26,30)(H3,27,28)(H,29,31);1H/t21-;/m0./s1.
What are the key properties of (2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride?
(2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride has a molecular weight of 475.93 g/mol, XLogP of 3.71, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride is sourced from PubChem (CID 69290697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).