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

C20H14F3N5O2S — CID 18007745

IUPAC3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C20H14F3N5O2S/c21-20(22,23)30-15-6-4-14(5-7-15)27-18(29)13-3-1-2-12(8-13)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)
InChIKeyCGTIESNPHVPDEC-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.80
Rot. Bonds6

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

3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 18007745) 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-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID18007745
Molecular FormulaC20H14F3N5O2S
Molecular Weight445.43 g/mol
Exact Mass445.08
IUPAC Name3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C20H14F3N5O2S/c21-20(22,23)30-15-6-4-14(5-7-15)27-18(29)13-3-1-2-12(8-13)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)
InChIKeyCGTIESNPHVPDEC-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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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 18007745) is 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is CGTIESNPHVPDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2S/c21-20(22,23)30-15-6-4-14(5-7-15)27-18(29)13-3-1-2-12(8-13)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-[4-(trifluoromethoxy)phenyl]benzamide?
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(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-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 18007745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).