2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C18H16F3N5O5S — CID 27377552

IUPAC2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cn1cnc2c(cnn2[C@@H]2CCS(=O)(=O)C2)c1=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H16F3N5O5S/c19-18(20,21)31-13-3-1-11(2-4-13)24-15(27)8-25-10-22-16-14(17(25)28)7-23-26(16)12-5-6-32(29,30)9-12/h1-4,7,10,12H,5-6,8-9H2,(H,24,27)/t12-/m1/s1
InChIKeyWEVPKQQTLNNINX-GFCCVEGCSA-N
MW471.42 g/mol
LogP1.49
Rot. Bonds5

About 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 27377552) has the molecular formula C18H16F3N5O5S and a molecular weight of 471.42 g/mol. Its IUPAC name is 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID27377552
Molecular FormulaC18H16F3N5O5S
Molecular Weight471.42 g/mol
Exact Mass471.08
IUPAC Name2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cn1cnc2c(cnn2[C@@H]2CCS(=O)(=O)C2)c1=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H16F3N5O5S/c19-18(20,21)31-13-3-1-11(2-4-13)24-15(27)8-25-10-22-16-14(17(25)28)7-23-26(16)12-5-6-32(29,30)9-12/h1-4,7,10,12H,5-6,8-9H2,(H,24,27)/t12-/m1/s1
InChIKeyWEVPKQQTLNNINX-GFCCVEGCSA-N
XLogP1.49
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 27377590
1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 27377575
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 27377556
5-benzyl-1-(1,1-dioxothiolan-3-yl)pyrazolo[5,4-d]pyrimidin-4-one;ethane
CID 159431744
5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one
CID 27377607
N-(4-fluorophenyl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7118567
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-ethylphenyl)acetamide
CID 7118703
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-chlorophenyl)acetamide
CID 3245361
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735361
2-(1-cyclopropyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 146148144
6-(4-oxoquinazolin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide
CID 4899813
2-(2-methyl-4-oxothieno[3,2-c]pyridin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 46396004

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 27377552) is 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(Cn1cnc2c(cnn2[C@@H]2CCS(=O)(=O)C2)c1=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is WEVPKQQTLNNINX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16F3N5O5S/c19-18(20,21)31-13-3-1-11(2-4-13)24-15(27)8-25-10-22-16-14(17(25)28)7-23-26(16)12-5-6-32(29,30)9-12/h1-4,7,10,12H,5-6,8-9H2,(H,24,27)/t12-/m1/s1.
What are the key properties of 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 471.42 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 27377552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).