[2-[6-(2-fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate

C22H13FN4O2S2 — CID 59179965

IUPAC[2-[6-(2-fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate
SMILESO=COc1csc(-n2nc(-c3ccccc3)c3ccc(Sc4ccccc4F)nc32)n1
InChIInChI=1S/C22H13FN4O2S2/c23-16-8-4-5-9-17(16)31-19-11-10-15-20(14-6-2-1-3-7-14)26-27(21(15)25-19)22-24-18(12-30-22)29-13-28/h1-13H
InChIKeyQZDJTDPAODZLMK-UHFFFAOYSA-N
MW448.50 g/mol
LogP5.37
Rot. Bonds6

About [2-[6-(2-fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate

[2-[6-(2-fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate (PubChem CID 59179965) has the molecular formula C22H13FN4O2S2 and a molecular weight of 448.50 g/mol. Its IUPAC name is [2-[6-(2-fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate.

Molecular Properties

Compound Name[2-[6-(2-fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate
PubChem CID59179965
Molecular FormulaC22H13FN4O2S2
Molecular Weight448.50 g/mol
Exact Mass448.05
IUPAC Name[2-[6-(2-fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate
SMILESO=COc1csc(-n2nc(-c3ccccc3)c3ccc(Sc4ccccc4F)nc32)n1
InChIInChI=1S/C22H13FN4O2S2/c23-16-8-4-5-9-17(16)31-19-11-10-15-20(14-6-2-1-3-7-14)26-27(21(15)25-19)22-24-18(12-30-22)29-13-28/h1-13H
InChIKeyQZDJTDPAODZLMK-UHFFFAOYSA-N
XLogP5.37
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(2-fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The IUPAC name of [2-[6-(2-fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate (CID 59179965) is [2-[6-(2-fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate.
What is the SMILES notation for [2-[6-(2-fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The canonical SMILES for [2-[6-(2-fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate is O=COc1csc(-n2nc(-c3ccccc3)c3ccc(Sc4ccccc4F)nc32)n1.
What is the InChIKey of [2-[6-(2-fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
The InChIKey is QZDJTDPAODZLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4O2S2/c23-16-8-4-5-9-17(16)31-19-11-10-15-20(14-6-2-1-3-7-14)26-27(21(15)25-19)22-24-18(12-30-22)29-13-28/h1-13H.
What are the key properties of [2-[6-(2-fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?
[2-[6-(2-fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate has a molecular weight of 448.50 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(2-fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate is sourced from PubChem (CID 59179965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).