N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide

C24H20FN3O2S — CID 55993864

IUPACN-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2cccnc2SCc2ccc(F)cc2)c1
InChIInChI=1S/C24H20FN3O2S/c1-3-17-6-4-7-20(14-17)27-22(29)15-28(2)24(30)21-8-5-13-26-23(21)31-16-18-9-11-19(25)12-10-18/h1,4-14H,15-16H2,2H3,(H,27,29)
InChIKeySLSJTNNAMHRJBG-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.20
Rot. Bonds7

About N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide

N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide (PubChem CID 55993864) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide
PubChem CID55993864
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC NameN-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2cccnc2SCc2ccc(F)cc2)c1
InChIInChI=1S/C24H20FN3O2S/c1-3-17-6-4-7-20(14-17)27-22(29)15-28(2)24(30)21-8-5-13-26-23(21)31-16-18-9-11-19(25)12-10-18/h1,4-14H,15-16H2,2H3,(H,27,29)
InChIKeySLSJTNNAMHRJBG-UHFFFAOYSA-N
XLogP4.20
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
CID 55958968
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 55958188
4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 47049032
2-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(2-phenoxyethyl)pyridine-3-carboxamide
CID 55754249
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide
CID 60556788
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide
CID 55957168
2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
CID 55330536
N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55810911
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2H-triazolo[4,5-b]pyridine-6-carboxamide
CID 75440945
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide
CID 60550046
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 55991388
2-ethoxy-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
CID 2468311

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide (CID 55993864) is N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide is C#Cc1cccc(NC(=O)CN(C)C(=O)c2cccnc2SCc2ccc(F)cc2)c1.
What is the InChIKey of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide?
The InChIKey is SLSJTNNAMHRJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-3-17-6-4-7-20(14-17)27-22(29)15-28(2)24(30)21-8-5-13-26-23(21)31-16-18-9-11-19(25)12-10-18/h1,4-14H,15-16H2,2H3,(H,27,29).
What are the key properties of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide?
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 55993864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).