3-[(Z)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine

C22H19Cl2FN6 — CID 90466652

IUPAC3-[(Z)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESFc1ccc(Cl)c(/C=C\c2[nH]nc3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1Cl
InChIInChI=1S/C22H19Cl2FN6/c23-18-2-3-19(25)21(24)16(18)1-4-20-17-9-13(10-27-22(17)30-29-20)14-11-28-31(12-14)15-5-7-26-8-6-15/h1-4,9-12,15,26H,5-8H2,(H,27,29,30)/b4-1-
InChIKeyHZERXMDHCFCEDE-RJRFIUFISA-N
MW457.34 g/mol
LogP5.36
Rot. Bonds4

About 3-[(Z)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine

3-[(Z)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 90466652) has the molecular formula C22H19Cl2FN6 and a molecular weight of 457.34 g/mol. Its IUPAC name is 3-[(Z)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[(Z)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID90466652
Molecular FormulaC22H19Cl2FN6
Molecular Weight457.34 g/mol
Exact Mass456.10
IUPAC Name3-[(Z)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESFc1ccc(Cl)c(/C=C\c2[nH]nc3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1Cl
InChIInChI=1S/C22H19Cl2FN6/c23-18-2-3-19(25)21(24)16(18)1-4-20-17-9-13(10-27-22(17)30-29-20)14-11-28-31(12-14)15-5-7-26-8-6-15/h1-4,9-12,15,26H,5-8H2,(H,27,29,30)/b4-1-
InChIKeyHZERXMDHCFCEDE-RJRFIUFISA-N
XLogP5.36
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.34
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[(Z)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (CID 90466652) is 3-[(Z)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[(Z)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[(Z)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is Fc1ccc(Cl)c(/C=C\c2[nH]nc3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1Cl.
What is the InChIKey of 3-[(Z)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is HZERXMDHCFCEDE-RJRFIUFISA-N. The full InChI is InChI=1S/C22H19Cl2FN6/c23-18-2-3-19(25)21(24)16(18)1-4-20-17-9-13(10-27-22(17)30-29-20)14-11-28-31(12-14)15-5-7-26-8-6-15/h1-4,9-12,15,26H,5-8H2,(H,27,29,30)/b4-1-.
What are the key properties of 3-[(Z)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
3-[(Z)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 457.34 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 90466652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).