N-(2-amino-2-oxoethyl)-3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzamide;hydrochloride

C22H18ClF2N5O2S — CID 46226965

IUPACN-(2-amino-2-oxoethyl)-3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NCC(N)=O)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIInChI=1S/C22H17F2N5O2S.ClH/c1-12-2-3-13(22(31)26-10-19(25)30)8-16(12)21-28-27-20-7-5-15(11-29(20)21)32-18-6-4-14(23)9-17(18)24;/h2-9,11H,10H2,1H3,(H2,25,30)(H,26,31);1H
InChIKeyFPCHWWLFFKVFGM-UHFFFAOYSA-N
MW489.94 g/mol
LogP3.77
Rot. Bonds6

About N-(2-amino-2-oxoethyl)-3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzamide;hydrochloride

N-(2-amino-2-oxoethyl)-3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzamide;hydrochloride (PubChem CID 46226965) has the molecular formula C22H18ClF2N5O2S and a molecular weight of 489.94 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzamide;hydrochloride
PubChem CID46226965
Molecular FormulaC22H18ClF2N5O2S
Molecular Weight489.94 g/mol
Exact Mass489.08
IUPAC NameN-(2-amino-2-oxoethyl)-3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NCC(N)=O)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIInChI=1S/C22H17F2N5O2S.ClH/c1-12-2-3-13(22(31)26-10-19(25)30)8-16(12)21-28-27-20-7-5-15(11-29(20)21)32-18-6-4-14(23)9-17(18)24;/h2-9,11H,10H2,1H3,(H2,25,30)(H,26,31);1H
InChIKeyFPCHWWLFFKVFGM-UHFFFAOYSA-N
XLogP3.77
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-3-fluoro-4-methyl-5-[3-(1-methylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
CID 25060878
3-{6-[2-(2,4-Difluorophenyl)ethyl][1,2,4]triazolo[4,3-A]pyridin-3-Yl}-4-Methylbenzamide
CID 11632560
3-(3-Tert-Butyl[1,2,4]triazolo[4,3-A]pyridin-7-Yl)-N-Cyclopropyl-4-Methylbenzamide
CID 25059320
N-cyclopropyl-4-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)benzamide
CID 25054177
3-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 25054452
3-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 25054453
N-cyclopropyl-3-[3-(2,6-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-methylbenzamide
CID 25059579
3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide
CID 25059843
N-cyclopropyl-3-(6,8-difluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-5-fluoro-4-methylbenzamide
CID 25060092
3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 25060093
N-cyclopropyl-3-(3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-5-fluoro-4-methylbenzamide
CID 25060357
N-cyclopropyl-3-fluoro-4-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)benzamide
CID 25060358

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzamide;hydrochloride?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzamide;hydrochloride (CID 46226965) is N-(2-amino-2-oxoethyl)-3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzamide;hydrochloride is Cc1ccc(C(=O)NCC(N)=O)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzamide;hydrochloride?
The InChIKey is FPCHWWLFFKVFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O2S.ClH/c1-12-2-3-13(22(31)26-10-19(25)30)8-16(12)21-28-27-20-7-5-15(11-29(20)21)32-18-6-4-14(23)9-17(18)24;/h2-9,11H,10H2,1H3,(H2,25,30)(H,26,31);1H.
What are the key properties of N-(2-amino-2-oxoethyl)-3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzamide;hydrochloride?
N-(2-amino-2-oxoethyl)-3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzamide;hydrochloride has a molecular weight of 489.94 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 46226965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).