3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C23H20FN5O2S — CID 50833345

IUPAC3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCc1cccc(NC(=O)c2ccc3nnc(SCC(=O)Nc4ccc(C)c(F)c4)n3c2)c1
InChIInChI=1S/C23H20FN5O2S/c1-14-4-3-5-17(10-14)26-22(31)16-7-9-20-27-28-23(29(20)12-16)32-13-21(30)25-18-8-6-15(2)19(24)11-18/h3-12H,13H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyCWKISFAXWSSHMT-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.47
Rot. Bonds6

About 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 50833345) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID50833345
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC Name3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCc1cccc(NC(=O)c2ccc3nnc(SCC(=O)Nc4ccc(C)c(F)c4)n3c2)c1
InChIInChI=1S/C23H20FN5O2S/c1-14-4-3-5-17(10-14)26-22(31)16-7-9-20-27-28-23(29(20)12-16)32-13-21(30)25-18-8-6-15(2)19(24)11-18/h3-12H,13H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyCWKISFAXWSSHMT-UHFFFAOYSA-N
XLogP4.47
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 50833228
N-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 171146029
3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 46507756
3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 27373387
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 2044735
3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 50743648
N-(3-fluoro-4-methylphenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7531493
N-(3,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 44773888
N-(4-methyl-3-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31613122
N-(3-fluoro-4-methylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862282
4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1027203
3-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19630153

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 50833345) is 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is Cc1cccc(NC(=O)c2ccc3nnc(SCC(=O)Nc4ccc(C)c(F)c4)n3c2)c1.
What is the InChIKey of 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is CWKISFAXWSSHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c1-14-4-3-5-17(10-14)26-22(31)16-7-9-20-27-28-23(29(20)12-16)32-13-21(30)25-18-8-6-15(2)19(24)11-18/h3-12H,13H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 50833345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).