[(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate

C20H15Cl2F3N4O5 — CID 167191154

IUPAC[(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@@H](C(F)(F)F)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ncc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C20H15Cl2F3N4O5/c1-9(30)33-14-13(20(23,24)25)12(8-32-18(31)10-5-3-2-4-6-10)34-17(14)29-16-11(7-26-29)15(21)27-19(22)28-16/h2-7,12-14,17H,8H2,1H3/t12-,13+,14-,17-/m1/s1
InChIKeyPUSSPVBPBPOGIA-UMPJEAMMSA-N
MW519.26 g/mol
LogP4.00
Rot. Bonds5

About [(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate

[(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate (PubChem CID 167191154) has the molecular formula C20H15Cl2F3N4O5 and a molecular weight of 519.26 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
PubChem CID167191154
Molecular FormulaC20H15Cl2F3N4O5
Molecular Weight519.26 g/mol
Exact Mass518.04
IUPAC Name[(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@@H](C(F)(F)F)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ncc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C20H15Cl2F3N4O5/c1-9(30)33-14-13(20(23,24)25)12(8-32-18(31)10-5-3-2-4-6-10)34-17(14)29-16-11(7-26-29)15(21)27-19(22)28-16/h2-7,12-14,17H,8H2,1H3/t12-,13+,14-,17-/m1/s1
InChIKeyPUSSPVBPBPOGIA-UMPJEAMMSA-N
XLogP4.00
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.26
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate (CID 167191154) is [(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate is CC(=O)O[C@@H]1[C@@H](C(F)(F)F)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ncc2c(Cl)nc(Cl)nc21.
What is the InChIKey of [(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The InChIKey is PUSSPVBPBPOGIA-UMPJEAMMSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O5/c1-9(30)33-14-13(20(23,24)25)12(8-32-18(31)10-5-3-2-4-6-10)34-17(14)29-16-11(7-26-29)15(21)27-19(22)28-16/h2-7,12-14,17H,8H2,1H3/t12-,13+,14-,17-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
[(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate has a molecular weight of 519.26 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 167191154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).