3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide

C20H14F3N5O2S — CID 10138458

IUPAC3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C20H14F3N5O2S/c21-20(22,23)30-15-6-2-5-14(8-15)27-18(29)13-4-1-3-12(7-13)10-31-19-16-9-26-28-17(16)24-11-25-19/h1-9,11H,10H2,(H,27,29)(H,24,25,26,28)
InChIKeyXVLZDTFLDHLETC-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.80
Rot. Bonds6

About 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide

3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 10138458) has the molecular formula C20H14F3N5O2S and a molecular weight of 445.43 g/mol. Its IUPAC name is 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID10138458
Molecular FormulaC20H14F3N5O2S
Molecular Weight445.43 g/mol
Exact Mass445.08
IUPAC Name3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C20H14F3N5O2S/c21-20(22,23)30-15-6-2-5-14(8-15)27-18(29)13-4-1-3-12(7-13)10-31-19-16-9-26-28-17(16)24-11-25-19/h1-9,11H,10H2,(H,27,29)(H,24,25,26,28)
InChIKeyXVLZDTFLDHLETC-UHFFFAOYSA-N
XLogP4.80
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrazolopyrimidine derivative 56
CID 90725181
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2042966
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(3,4-dimethoxy-phenyl)-acetamide
CID 3937211
4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-N-(2-methylsulfonylethyl)benzamide
CID 9604963
N-(3-phenoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2422335
3-(4-(3-methoxyphenylamino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)benzamide
CID 52950005
3-[[6-[3-(trifluoromethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 155521298
N-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide
CID 71575326
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(3,5-dimethoxy-phenyl)-acetamide
CID 3832279
N-(2-(6-((2-((3-methoxyphenyl)amino)-2-oxoethyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)benzamide
CID 18562828
3-(4-(3-methoxyphenylamino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-methylbenzamide
CID 52948848
N-(3-methoxyphenyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134800852

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 10138458) is 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1cccc(OC(F)(F)F)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is XVLZDTFLDHLETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2S/c21-20(22,23)30-15-6-2-5-14(8-15)27-18(29)13-4-1-3-12(7-13)10-31-19-16-9-26-28-17(16)24-11-25-19/h1-9,11H,10H2,(H,27,29)(H,24,25,26,28).
What are the key properties of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 445.43 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 10138458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).