(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide

C25H26F2N4O3 — CID 69290358

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)ccc(OCCc3ccccn3)c2F)cc1
InChIInChI=1S/C25H26F2N4O3/c1-2-33-23(25(32)31-15-16-6-8-17(9-7-16)24(28)29)21-19(26)10-11-20(22(21)27)34-14-12-18-5-3-4-13-30-18/h3-11,13,23H,2,12,14-15H2,1H3,(H3,28,29)(H,31,32)/t23-/m0/s1
InChIKeyMGYILRBISSQDQZ-QHCPKHFHSA-N
MW468.50 g/mol
LogP3.66
Rot. Bonds11

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide (PubChem CID 69290358) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide
PubChem CID69290358
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)ccc(OCCc3ccccn3)c2F)cc1
InChIInChI=1S/C25H26F2N4O3/c1-2-33-23(25(32)31-15-16-6-8-17(9-7-16)24(28)29)21-19(26)10-11-20(22(21)27)34-14-12-18-5-3-4-13-30-18/h3-11,13,23H,2,12,14-15H2,1H3,(H3,28,29)(H,31,32)/t23-/m0/s1
InChIKeyMGYILRBISSQDQZ-QHCPKHFHSA-N
XLogP3.66
TPSA110.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide (CID 69290358) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)ccc(OCCc3ccccn3)c2F)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide?
The InChIKey is MGYILRBISSQDQZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-2-33-23(25(32)31-15-16-6-8-17(9-7-16)24(28)29)21-19(26)10-11-20(22(21)27)34-14-12-18-5-3-4-13-30-18/h3-11,13,23H,2,12,14-15H2,1H3,(H3,28,29)(H,31,32)/t23-/m0/s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide has a molecular weight of 468.50 g/mol, XLogP of 3.66, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethoxy)phenyl]-2-ethoxyacetamide is sourced from PubChem (CID 69290358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).