(2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride

C24H25ClF2N4O4 — CID 69290928

IUPAC(2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)cc(OC)cc2F)c(OCc2cccnc2)c1
InChIInChI=1S/C24H24F2N4O4.ClH/c1-32-17-9-18(25)21(19(26)10-17)22(33-2)24(31)30-12-16-6-5-15(23(27)28)8-20(16)34-13-14-4-3-7-29-11-14;/h3-11,22H,12-13H2,1-2H3,(H3,27,28)(H,30,31);1H/t22-;/m0./s1
InChIKeyWYQIQKQINKYJOV-FTBISJDPSA-N
MW506.94 g/mol
LogP3.66
Rot. Bonds10

About (2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride

(2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride (PubChem CID 69290928) has the molecular formula C24H25ClF2N4O4 and a molecular weight of 506.94 g/mol. Its IUPAC name is (2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride
PubChem CID69290928
Molecular FormulaC24H25ClF2N4O4
Molecular Weight506.94 g/mol
Exact Mass506.15
IUPAC Name(2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)cc(OC)cc2F)c(OCc2cccnc2)c1
InChIInChI=1S/C24H24F2N4O4.ClH/c1-32-17-9-18(25)21(19(26)10-17)22(33-2)24(31)30-12-16-6-5-15(23(27)28)8-20(16)34-13-14-4-3-7-29-11-14;/h3-11,22H,12-13H2,1-2H3,(H3,27,28)(H,30,31);1H/t22-;/m0./s1
InChIKeyWYQIQKQINKYJOV-FTBISJDPSA-N
XLogP3.66
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 53.66
H-Bond Donors ≤ 53
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)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 87937032
(2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 69290122
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride
CID 69291792
(2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride
CID 69288893
3-fluoro-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 82253424
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride
CID 69291847
3-methoxy-5-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 103567747
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride
CID 162306640
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide
CID 11691882
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938
methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate
CID 69290849
4-(pyridin-3-ylmethoxy)benzenecarboximidamide;dihydrochloride
CID 47002329

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride?
The IUPAC name of (2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride (CID 69290928) is (2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride.
What is the SMILES notation for (2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride?
The canonical SMILES for (2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)cc(OC)cc2F)c(OCc2cccnc2)c1.
What is the InChIKey of (2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride?
The InChIKey is WYQIQKQINKYJOV-FTBISJDPSA-N. The full InChI is InChI=1S/C24H24F2N4O4.ClH/c1-32-17-9-18(25)21(19(26)10-17)22(33-2)24(31)30-12-16-6-5-15(23(27)28)8-20(16)34-13-14-4-3-7-29-11-14;/h3-11,22H,12-13H2,1-2H3,(H3,27,28)(H,30,31);1H/t22-;/m0./s1.
What are the key properties of (2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride?
(2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride has a molecular weight of 506.94 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride is sourced from PubChem (CID 69290928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).