2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C21H22F3N5O3S — CID 78262376

IUPAC2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1ccc(N2NCC3C(=O)NC(SCC(=O)Nc4ccc(OC(F)(F)F)cc4)NC32)cc1
InChIInChI=1S/C21H22F3N5O3S/c1-12-2-6-14(7-3-12)29-18-16(10-25-29)19(31)28-20(27-18)33-11-17(30)26-13-4-8-15(9-5-13)32-21(22,23)24/h2-9,16,18,20,25,27H,10-11H2,1H3,(H,26,30)(H,28,31)
InChIKeyFKEXETKQCNTIQU-UHFFFAOYSA-N
MW481.50 g/mol
LogP2.54
Rot. Bonds6

About 2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 78262376) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is 2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID78262376
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC Name2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1ccc(N2NCC3C(=O)NC(SCC(=O)Nc4ccc(OC(F)(F)F)cc4)NC32)cc1
InChIInChI=1S/C21H22F3N5O3S/c1-12-2-6-14(7-3-12)29-18-16(10-25-29)19(31)28-20(27-18)33-11-17(30)26-13-4-8-15(9-5-13)32-21(22,23)24/h2-9,16,18,20,25,27H,10-11H2,1H3,(H,26,30)(H,28,31)
InChIKeyFKEXETKQCNTIQU-UHFFFAOYSA-N
XLogP2.54
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide with MolForge

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Related Compounds

2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-propan-2-ylacetamide
CID 73451191
2-[[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 74535170
2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 78262534
2-(cyclopropylmethylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 60842957
N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide
CID 74912583
N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide
CID 73329826
ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate
CID 78207869
2-[4-(4-methylbenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020888
N-[2-[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methylphenoxy)acetamide
CID 74532959
1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide
CID 24825087
2-[(5R)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 136870134
2-piperidin-3-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 62689337

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 78262376) is 2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is Cc1ccc(N2NCC3C(=O)NC(SCC(=O)Nc4ccc(OC(F)(F)F)cc4)NC32)cc1.
What is the InChIKey of 2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is FKEXETKQCNTIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-12-2-6-14(7-3-12)29-18-16(10-25-29)19(31)28-20(27-18)33-11-17(30)26-13-4-8-15(9-5-13)32-21(22,23)24/h2-9,16,18,20,25,27H,10-11H2,1H3,(H,26,30)(H,28,31).
What are the key properties of 2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 481.50 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 78262376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).