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

C21H18F3N5O2S — CID 40908616

IUPACN-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)15-4-1-3-14(9-15)12-28-13-26-19-17(20(28)31)11-27-29(19)7-6-25-18(30)10-16-5-2-8-32-16/h1-5,8-9,11,13H,6-7,10,12H2,(H,25,30)
InChIKeyAWNFGHZXMILZRV-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.08
Rot. Bonds7

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

N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide (PubChem CID 40908616) has the molecular formula C21H18F3N5O2S and a molecular weight of 461.47 g/mol. Its IUPAC name is N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide
PubChem CID40908616
Molecular FormulaC21H18F3N5O2S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC NameN-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)15-4-1-3-14(9-15)12-28-13-26-19-17(20(28)31)11-27-29(19)7-6-25-18(30)10-16-5-2-8-32-16/h1-5,8-9,11,13H,6-7,10,12H2,(H,25,30)
InChIKeyAWNFGHZXMILZRV-UHFFFAOYSA-N
XLogP3.08
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide (CID 40908616) is N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21.
What is the InChIKey of N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide?
The InChIKey is AWNFGHZXMILZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S/c22-21(23,24)15-4-1-3-14(9-15)12-28-13-26-19-17(20(28)31)11-27-29(19)7-6-25-18(30)10-16-5-2-8-32-16/h1-5,8-9,11,13H,6-7,10,12H2,(H,25,30).
What are the key properties of N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide?
N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide has a molecular weight of 461.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 40908616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).