[(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate

C25H18Cl2FN3O5 — CID 130441495

IUPAC[(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2ncc3c(Cl)cc(Cl)nc32)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H18Cl2FN3O5/c26-17-11-19(27)30-22-16(17)12-29-31(22)23-20(28)21(36-25(33)15-9-5-2-6-10-15)18(35-23)13-34-24(32)14-7-3-1-4-8-14/h1-12,18,20-21,23H,13H2/t18-,20+,21-,23-/m1/s1
InChIKeyGZJJUDUWVRTUQW-ZVXPMLRVSA-N
MW530.34 g/mol
LogP5.06
Rot. Bonds6

About [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 130441495) has the molecular formula C25H18Cl2FN3O5 and a molecular weight of 530.34 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
PubChem CID130441495
Molecular FormulaC25H18Cl2FN3O5
Molecular Weight530.34 g/mol
Exact Mass529.06
IUPAC Name[(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2ncc3c(Cl)cc(Cl)nc32)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H18Cl2FN3O5/c26-17-11-19(27)30-22-16(17)12-29-31(22)23-20(28)21(36-25(33)15-9-5-2-6-10-15)18(35-23)13-34-24(32)14-7-3-1-4-8-14/h1-12,18,20-21,23H,13H2/t18-,20+,21-,23-/m1/s1
InChIKeyGZJJUDUWVRTUQW-ZVXPMLRVSA-N
XLogP5.06
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.34
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate (CID 130441495) is [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2ncc3c(Cl)cc(Cl)nc32)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is GZJJUDUWVRTUQW-ZVXPMLRVSA-N. The full InChI is InChI=1S/C25H18Cl2FN3O5/c26-17-11-19(27)30-22-16(17)12-29-31(22)23-20(28)21(36-25(33)15-9-5-2-6-10-15)18(35-23)13-34-24(32)14-7-3-1-4-8-14/h1-12,18,20-21,23H,13H2/t18-,20+,21-,23-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 530.34 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3-benzoyloxy-5-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 130441495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).