3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine

C22H23Cl2FN4O — CID 91407310

IUPAC3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine
SMILESCc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H23Cl2FN4O/c1-14-21(30-9-6-18-19(23)2-3-20(25)22(18)24)10-15(11-27-14)16-12-28-29(13-16)17-4-7-26-8-5-17/h2-3,10-13,17,26H,4-9H2,1H3
InChIKeyJTMPRDKXVBBKKS-UHFFFAOYSA-N
MW449.36 g/mol
LogP5.25
Rot. Bonds6

About 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine

3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine (PubChem CID 91407310) has the molecular formula C22H23Cl2FN4O and a molecular weight of 449.36 g/mol. Its IUPAC name is 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine.

Molecular Properties

Compound Name3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine
PubChem CID91407310
Molecular FormulaC22H23Cl2FN4O
Molecular Weight449.36 g/mol
Exact Mass448.12
IUPAC Name3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine
SMILESCc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H23Cl2FN4O/c1-14-21(30-9-6-18-19(23)2-3-20(25)22(18)24)10-15(11-27-14)16-12-28-29(13-16)17-4-7-26-8-5-17/h2-3,10-13,17,26H,4-9H2,1H3
InChIKeyJTMPRDKXVBBKKS-UHFFFAOYSA-N
XLogP5.25
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine?
The IUPAC name of 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine (CID 91407310) is 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine.
What is the SMILES notation for 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine?
The canonical SMILES for 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine is Cc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCCc1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine?
The InChIKey is JTMPRDKXVBBKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN4O/c1-14-21(30-9-6-18-19(23)2-3-20(25)22(18)24)10-15(11-27-14)16-12-28-29(13-16)17-4-7-26-8-5-17/h2-3,10-13,17,26H,4-9H2,1H3.
What are the key properties of 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine?
3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine has a molecular weight of 449.36 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine is sourced from PubChem (CID 91407310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).