N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide

C22H18F2N6O2 — CID 53142388

IUPACN-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
SMILESO=C(Cn1nc2c(N3CCc4ccccc4C3)nccn2c1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C22H18F2N6O2/c23-16-5-6-18(17(24)11-16)26-19(31)13-30-22(32)29-10-8-25-20(21(29)27-30)28-9-7-14-3-1-2-4-15(14)12-28/h1-6,8,10-11H,7,9,12-13H2,(H,26,31)
InChIKeySEQYPARPBHXYDQ-UHFFFAOYSA-N
MW436.42 g/mol
LogP2.37
Rot. Bonds4

About N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide

N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide (PubChem CID 53142388) has the molecular formula C22H18F2N6O2 and a molecular weight of 436.42 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
PubChem CID53142388
Molecular FormulaC22H18F2N6O2
Molecular Weight436.42 g/mol
Exact Mass436.15
IUPAC NameN-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
SMILESO=C(Cn1nc2c(N3CCc4ccccc4C3)nccn2c1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C22H18F2N6O2/c23-16-5-6-18(17(24)11-16)26-19(31)13-30-22(32)29-10-8-25-20(21(29)27-30)28-9-7-14-3-1-2-4-15(14)12-28/h1-6,8,10-11H,7,9,12-13H2,(H,26,31)
InChIKeySEQYPARPBHXYDQ-UHFFFAOYSA-N
XLogP2.37
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate
CID 95919968
N-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
CID 53142428
N-[2-(cyclohexen-1-yl)ethyl]-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53142476
N-(2-ethylphenyl)-2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53142493
2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide
CID 94215734
N-(2,4-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
CID 109213927
2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53142512
N-(3-chloro-4-fluorophenyl)-2-[8-[4-(2-methylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53142562
ethyl 2-[[2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetyl]amino]benzoate
CID 53142430
N-(2,4-dimethylphenyl)-2-[8-[(3S)-3-methylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 94215702
2-[8-[cyclohexyl(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,5-difluorophenyl)acetamide
CID 53142445
8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919975

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide (CID 53142388) is N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide is O=C(Cn1nc2c(N3CCc4ccccc4C3)nccn2c1=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
The InChIKey is SEQYPARPBHXYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O2/c23-16-5-6-18(17(24)11-16)26-19(31)13-30-22(32)29-10-8-25-20(21(29)27-30)28-9-7-14-3-1-2-4-15(14)12-28/h1-6,8,10-11H,7,9,12-13H2,(H,26,31).
What are the key properties of N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide has a molecular weight of 436.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide is sourced from PubChem (CID 53142388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).