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

C23H20Cl2FN5 — CID 90466223

IUPAC3-[(E)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESFc1ccc(Cl)c(/C=C/c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1Cl
InChIInChI=1S/C23H20Cl2FN5/c24-20-3-4-21(26)22(25)18(20)2-1-14-10-28-23-19(14)9-15(11-29-23)16-12-30-31(13-16)17-5-7-27-8-6-17/h1-4,9-13,17,27H,5-8H2,(H,28,29)/b2-1+
InChIKeyWFEJMCFINVKQLS-OWOJBTEDSA-N
MW456.35 g/mol
LogP5.97
Rot. Bonds4

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

3-[(E)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90466223) has the molecular formula C23H20Cl2FN5 and a molecular weight of 456.35 g/mol. Its IUPAC name is 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(E)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90466223
Molecular FormulaC23H20Cl2FN5
Molecular Weight456.35 g/mol
Exact Mass455.11
IUPAC Name3-[(E)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESFc1ccc(Cl)c(/C=C/c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1Cl
InChIInChI=1S/C23H20Cl2FN5/c24-20-3-4-21(26)22(25)18(20)2-1-14-10-28-23-19(14)9-15(11-29-23)16-12-30-31(13-16)17-5-7-27-8-6-17/h1-4,9-13,17,27H,5-8H2,(H,28,29)/b2-1+
InChIKeyWFEJMCFINVKQLS-OWOJBTEDSA-N
XLogP5.97
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.35
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(E)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90466223) is 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is Fc1ccc(Cl)c(/C=C/c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1Cl.
What is the InChIKey of 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is WFEJMCFINVKQLS-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H20Cl2FN5/c24-20-3-4-21(26)22(25)18(20)2-1-14-10-28-23-19(14)9-15(11-29-23)16-12-30-31(13-16)17-5-7-27-8-6-17/h1-4,9-13,17,27H,5-8H2,(H,28,29)/b2-1+.
What are the key properties of 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[(E)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 456.35 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2,6-dichloro-3-fluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90466223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).