[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-2-yl]methyl benzoate

C21H17Cl2F2N3O6 — CID 167190924

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](n2ncc3c(Cl)cc(Cl)nc32)O[C@H](COC(=O)c2ccccc2)[C@]1(O)C(F)F
InChIInChI=1S/C21H17Cl2F2N3O6/c1-10(29)33-16-18(28-17-12(8-26-28)13(22)7-15(23)27-17)34-14(21(16,31)20(24)25)9-32-19(30)11-5-3-2-4-6-11/h2-8,14,16,18,20,31H,9H2,1H3/t14-,16+,18-,21-/m1/s1
InChIKeyJEMPZTIYRWAJFY-HRWHDRTOSA-N
MW516.28 g/mol
LogP3.42
Rot. Bonds6

About [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 167190924) has the molecular formula C21H17Cl2F2N3O6 and a molecular weight of 516.28 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID167190924
Molecular FormulaC21H17Cl2F2N3O6
Molecular Weight516.28 g/mol
Exact Mass515.05
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](n2ncc3c(Cl)cc(Cl)nc32)O[C@H](COC(=O)c2ccccc2)[C@]1(O)C(F)F
InChIInChI=1S/C21H17Cl2F2N3O6/c1-10(29)33-16-18(28-17-12(8-26-28)13(22)7-15(23)27-17)34-14(21(16,31)20(24)25)9-32-19(30)11-5-3-2-4-6-11/h2-8,14,16,18,20,31H,9H2,1H3/t14-,16+,18-,21-/m1/s1
InChIKeyJEMPZTIYRWAJFY-HRWHDRTOSA-N
XLogP3.42
TPSA112.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-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 [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-2-yl]methyl benzoate (CID 167190924) is [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1[C@H](n2ncc3c(Cl)cc(Cl)nc32)O[C@H](COC(=O)c2ccccc2)[C@]1(O)C(F)F.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is JEMPZTIYRWAJFY-HRWHDRTOSA-N. The full InChI is InChI=1S/C21H17Cl2F2N3O6/c1-10(29)33-16-18(28-17-12(8-26-28)13(22)7-15(23)27-17)34-14(21(16,31)20(24)25)9-32-19(30)11-5-3-2-4-6-11/h2-8,14,16,18,20,31H,9H2,1H3/t14-,16+,18-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 516.28 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-3-(difluoromethyl)-3-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 167190924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).