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

C23H21Cl2FN6 — CID 118988692

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)cyclopropyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESFc1ccc(Cl)c(C2(c3[nH]nc4ncc(-c5cnn(C6CCNCC6)c5)cc34)CC2)c1Cl
InChIInChI=1S/C23H21Cl2FN6/c24-17-1-2-18(26)20(25)19(17)23(5-6-23)21-16-9-13(10-28-22(16)31-30-21)14-11-29-32(12-14)15-3-7-27-8-4-15/h1-2,9-12,15,27H,3-8H2,(H,28,30,31)
InChIKeyLQNBQZBDXDIOSM-UHFFFAOYSA-N
MW471.37 g/mol
LogP5.27
Rot. Bonds4

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

3-[1-(2,6-dichloro-3-fluorophenyl)cyclopropyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 118988692) has the molecular formula C23H21Cl2FN6 and a molecular weight of 471.37 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)cyclopropyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)cyclopropyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID118988692
Molecular FormulaC23H21Cl2FN6
Molecular Weight471.37 g/mol
Exact Mass470.12
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)cyclopropyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESFc1ccc(Cl)c(C2(c3[nH]nc4ncc(-c5cnn(C6CCNCC6)c5)cc34)CC2)c1Cl
InChIInChI=1S/C23H21Cl2FN6/c24-17-1-2-18(26)20(25)19(17)23(5-6-23)21-16-9-13(10-28-22(16)31-30-21)14-11-29-32(12-14)15-3-7-27-8-4-15/h1-2,9-12,15,27H,3-8H2,(H,28,30,31)
InChIKeyLQNBQZBDXDIOSM-UHFFFAOYSA-N
XLogP5.27
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 55.27
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-[1-(2,6-dichloro-3-fluorophenyl)cyclopropyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)cyclopropyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (CID 118988692) is 3-[1-(2,6-dichloro-3-fluorophenyl)cyclopropyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)cyclopropyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)cyclopropyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is Fc1ccc(Cl)c(C2(c3[nH]nc4ncc(-c5cnn(C6CCNCC6)c5)cc34)CC2)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)cyclopropyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is LQNBQZBDXDIOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN6/c24-17-1-2-18(26)20(25)19(17)23(5-6-23)21-16-9-13(10-28-22(16)31-30-21)14-11-29-32(12-14)15-3-7-27-8-4-15/h1-2,9-12,15,27H,3-8H2,(H,28,30,31).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)cyclopropyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
3-[1-(2,6-dichloro-3-fluorophenyl)cyclopropyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 471.37 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)cyclopropyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 118988692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).