2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide

C22H22F3N3O5 — CID 59348009

IUPAC2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide
SMILESC#Cc1ccc(Nc2c(C(=O)NOCCO)cc(CN(OC)C(=O)CC)c(F)c2F)c(F)c1
InChIInChI=1S/C22H22F3N3O5/c1-4-13-6-7-17(16(23)10-13)26-21-15(22(31)27-33-9-8-29)11-14(19(24)20(21)25)12-28(32-3)18(30)5-2/h1,6-7,10-11,26,29H,5,8-9,12H2,2-3H3,(H,27,31)
InChIKeyRJLQTPYRHSOPEK-UHFFFAOYSA-N
MW465.43 g/mol
LogP2.78
Rot. Bonds10

About 2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide

2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide (PubChem CID 59348009) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is 2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide.

Molecular Properties

Compound Name2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide
PubChem CID59348009
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Name2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide
SMILESC#Cc1ccc(Nc2c(C(=O)NOCCO)cc(CN(OC)C(=O)CC)c(F)c2F)c(F)c1
InChIInChI=1S/C22H22F3N3O5/c1-4-13-6-7-17(16(23)10-13)26-21-15(22(31)27-33-9-8-29)11-14(19(24)20(21)25)12-28(32-3)18(30)5-2/h1,6-7,10-11,26,29H,5,8-9,12H2,2-3H3,(H,27,31)
InChIKeyRJLQTPYRHSOPEK-UHFFFAOYSA-N
XLogP2.78
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 87260064
tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate
CID 166677475
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide
CID 87260239
acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane
CID 143173037
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide
CID 143173044
methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-hydroxyacetyl)-methoxyamino]methyl]benzoate
CID 156808726
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide
CID 59348016
5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide
CID 143173129
methyl 5-[[(2-acetyloxyacetyl)-methoxyamino]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate
CID 166677751
3,4-difluoro-2-(2-fluoro-4-propylanilino)-N-(2-hydroxyethoxy)benzamide
CID 10126260
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide
CID 23132344
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide
CID 11519788

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide?
The IUPAC name of 2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide (CID 59348009) is 2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide.
What is the SMILES notation for 2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide?
The canonical SMILES for 2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide is C#Cc1ccc(Nc2c(C(=O)NOCCO)cc(CN(OC)C(=O)CC)c(F)c2F)c(F)c1.
What is the InChIKey of 2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide?
The InChIKey is RJLQTPYRHSOPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5/c1-4-13-6-7-17(16(23)10-13)26-21-15(22(31)27-33-9-8-29)11-14(19(24)20(21)25)12-28(32-3)18(30)5-2/h1,6-7,10-11,26,29H,5,8-9,12H2,2-3H3,(H,27,31).
What are the key properties of 2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide?
2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide has a molecular weight of 465.43 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide is sourced from PubChem (CID 59348009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).