6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide

C23H25FN4O4S — CID 46402507

IUPAC6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCCOc3ccc(F)cc3)c12
InChIInChI=1S/C23H25FN4O4S/c1-14-21-19(23(29)25-9-10-32-18-6-4-16(24)5-7-18)12-20(15-2-3-15)26-22(21)28(27-14)17-8-11-33(30,31)13-17/h4-7,12,15,17H,2-3,8-11,13H2,1H3,(H,25,29)
InChIKeyAZDJSCAEPBQKRE-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.92
Rot. Bonds7

About 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide

6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 46402507) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID46402507
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Name6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCCOc3ccc(F)cc3)c12
InChIInChI=1S/C23H25FN4O4S/c1-14-21-19(23(29)25-9-10-32-18-6-4-16(24)5-7-18)12-20(15-2-3-15)26-22(21)28(27-14)17-8-11-33(30,31)13-17/h4-7,12,15,17H,2-3,8-11,13H2,1H3,(H,25,29)
InChIKeyAZDJSCAEPBQKRE-UHFFFAOYSA-N
XLogP2.92
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 46402507) is 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide is Cc1nn(C2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCCOc3ccc(F)cc3)c12.
What is the InChIKey of 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is AZDJSCAEPBQKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-14-21-19(23(29)25-9-10-32-18-6-4-16(24)5-7-18)12-20(15-2-3-15)26-22(21)28(27-14)17-8-11-33(30,31)13-17/h4-7,12,15,17H,2-3,8-11,13H2,1H3,(H,25,29).
What are the key properties of 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 46402507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).