2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide

C25H22F3N5O2 — CID 55546535

IUPAC2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1=O)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C25H22F3N5O2/c26-25(27,28)18-8-4-9-19(12-18)33-22-20(13-31-33)23(35)32(16-30-22)14-21(34)29-15-24(10-5-11-24)17-6-2-1-3-7-17/h1-4,6-9,12-13,16H,5,10-11,14-15H2,(H,29,34)
InChIKeyNLMWPOJDUDVYJY-UHFFFAOYSA-N
MW481.48 g/mol
LogP3.84
Rot. Bonds6

About 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide

2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide (PubChem CID 55546535) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide
PubChem CID55546535
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Name2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1=O)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C25H22F3N5O2/c26-25(27,28)18-8-4-9-19(12-18)33-22-20(13-31-33)23(35)32(16-30-22)14-21(34)29-15-24(10-5-11-24)17-6-2-1-3-7-17/h1-4,6-9,12-13,16H,5,10-11,14-15H2,(H,29,34)
InChIKeyNLMWPOJDUDVYJY-UHFFFAOYSA-N
XLogP3.84
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyethyl)acetamide
CID 24670234
N-(ethylcarbamoyl)-2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55545337
N-[2-(4-methoxyphenyl)ethyl]-2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 24670187
N-(2-methyl-6-propan-2-ylphenyl)-2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55547197
1-[3-(trifluoromethyl)phenyl]-5-(trimethylsilylmethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 56529698
2-(4-oxoquinazolin-3-yl)-N-[(1-phenylcyclopentyl)methyl]acetamide
CID 42408512
5-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 24661773
5-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 24670227
N-(cyclohexylmethyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7679733
N-[(2-chlorophenyl)methyl]-2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16799484
5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436049
N-(cyclopentylcarbamoyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7679911

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The IUPAC name of 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide (CID 55546535) is 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide.
What is the SMILES notation for 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The canonical SMILES for 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide is O=C(Cn1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1=O)NCC1(c2ccccc2)CCC1.
What is the InChIKey of 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The InChIKey is NLMWPOJDUDVYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c26-25(27,28)18-8-4-9-19(12-18)33-22-20(13-31-33)23(35)32(16-30-22)14-21(34)29-15-24(10-5-11-24)17-6-2-1-3-7-17/h1-4,6-9,12-13,16H,5,10-11,14-15H2,(H,29,34).
What are the key properties of 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide has a molecular weight of 481.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide is sourced from PubChem (CID 55546535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).