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

C23H22F2N4O3 — CID 69290267

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-2-ylmethoxy)phenyl]-2-methoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)ccc(OCc3ccccn3)c2F)cc1
InChIInChI=1S/C23H22F2N4O3/c1-31-21(23(30)29-12-14-5-7-15(8-6-14)22(26)27)19-17(24)9-10-18(20(19)25)32-13-16-4-2-3-11-28-16/h2-11,21H,12-13H2,1H3,(H3,26,27)(H,29,30)/t21-/m0/s1
InChIKeyFIUFXFCRJZHUMZ-NRFANRHFSA-N
MW440.45 g/mol
LogP3.23
Rot. Bonds9

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

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-2-ylmethoxy)phenyl]-2-methoxyacetamide (PubChem CID 69290267) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-2-ylmethoxy)phenyl]-2-methoxyacetamide.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-2-ylmethoxy)phenyl]-2-methoxyacetamide
PubChem CID69290267
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-2-ylmethoxy)phenyl]-2-methoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)ccc(OCc3ccccn3)c2F)cc1
InChIInChI=1S/C23H22F2N4O3/c1-31-21(23(30)29-12-14-5-7-15(8-6-14)22(26)27)19-17(24)9-10-18(20(19)25)32-13-16-4-2-3-11-28-16/h2-11,21H,12-13H2,1H3,(H3,26,27)(H,29,30)/t21-/m0/s1
InChIKeyFIUFXFCRJZHUMZ-NRFANRHFSA-N
XLogP3.23
TPSA110.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.23
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-2-ylmethoxy)phenyl]-2-methoxyacetamide?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-2-ylmethoxy)phenyl]-2-methoxyacetamide (CID 69290267) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-2-ylmethoxy)phenyl]-2-methoxyacetamide.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-2-ylmethoxy)phenyl]-2-methoxyacetamide?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-2-ylmethoxy)phenyl]-2-methoxyacetamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)ccc(OCc3ccccn3)c2F)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-2-ylmethoxy)phenyl]-2-methoxyacetamide?
The InChIKey is FIUFXFCRJZHUMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-31-21(23(30)29-12-14-5-7-15(8-6-14)22(26)27)19-17(24)9-10-18(20(19)25)32-13-16-4-2-3-11-28-16/h2-11,21H,12-13H2,1H3,(H3,26,27)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-2-ylmethoxy)phenyl]-2-methoxyacetamide?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-2-ylmethoxy)phenyl]-2-methoxyacetamide has a molecular weight of 440.45 g/mol, XLogP of 3.23, 9 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-(pyridin-2-ylmethoxy)phenyl]-2-methoxyacetamide is sourced from PubChem (CID 69290267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).