N-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetamide

C21H22F3N5O3 — CID 135862969

IUPACN-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCCC(n2ncc3c(=O)[nH]c(Cc4ccccc4OC(F)(F)F)nc32)C1
InChIInChI=1S/C21H22F3N5O3/c1-12(30)26-14-6-4-7-15(10-14)29-19-16(11-25-29)20(31)28-18(27-19)9-13-5-2-3-8-17(13)32-21(22,23)24/h2-3,5,8,11,14-15H,4,6-7,9-10H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyJREFMUVXTCQEAZ-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.23
Rot. Bonds5

About N-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetamide

N-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetamide (PubChem CID 135862969) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetamide
PubChem CID135862969
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC NameN-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCCC(n2ncc3c(=O)[nH]c(Cc4ccccc4OC(F)(F)F)nc32)C1
InChIInChI=1S/C21H22F3N5O3/c1-12(30)26-14-6-4-7-15(10-14)29-19-16(11-25-29)20(31)28-18(27-19)9-13-5-2-3-8-17(13)32-21(22,23)24/h2-3,5,8,11,14-15H,4,6-7,9-10H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyJREFMUVXTCQEAZ-UHFFFAOYSA-N
XLogP3.23
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetamide?
The IUPAC name of N-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetamide (CID 135862969) is N-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetamide.
What is the SMILES notation for N-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetamide?
The canonical SMILES for N-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetamide is CC(=O)NC1CCCC(n2ncc3c(=O)[nH]c(Cc4ccccc4OC(F)(F)F)nc32)C1.
What is the InChIKey of N-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetamide?
The InChIKey is JREFMUVXTCQEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-12(30)26-14-6-4-7-15(10-14)29-19-16(11-25-29)20(31)28-18(27-19)9-13-5-2-3-8-17(13)32-21(22,23)24/h2-3,5,8,11,14-15H,4,6-7,9-10H2,1H3,(H,26,30)(H,27,28,31).
What are the key properties of N-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetamide?
N-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetamide has a molecular weight of 449.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetamide is sourced from PubChem (CID 135862969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).