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

C22H23Cl2FN4O — CID 59231701

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine
SMILESCc1ncc(-c2cnn(C3CCNCC3)c2)cc1O[C@H](C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H23Cl2FN4O/c1-13-20(30-14(2)21-18(23)3-4-19(25)22(21)24)9-15(10-27-13)16-11-28-29(12-16)17-5-7-26-8-6-17/h3-4,9-12,14,17,26H,5-8H2,1-2H3/t14-/m1/s1
InChIKeyKUTAVGJSWMKFCZ-CQSZACIVSA-N
MW449.36 g/mol
LogP5.76
Rot. Bonds5

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

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine (PubChem CID 59231701) has the molecular formula C22H23Cl2FN4O and a molecular weight of 449.36 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine
PubChem CID59231701
Molecular FormulaC22H23Cl2FN4O
Molecular Weight449.36 g/mol
Exact Mass448.12
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine
SMILESCc1ncc(-c2cnn(C3CCNCC3)c2)cc1O[C@H](C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H23Cl2FN4O/c1-13-20(30-14(2)21-18(23)3-4-19(25)22(21)24)9-15(10-27-13)16-11-28-29(12-16)17-5-7-26-8-6-17/h3-4,9-12,14,17,26H,5-8H2,1-2H3/t14-/m1/s1
InChIKeyKUTAVGJSWMKFCZ-CQSZACIVSA-N
XLogP5.76
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 55.76
H-Bond Donors ≤ 51
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-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine (CID 59231701) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine is Cc1ncc(-c2cnn(C3CCNCC3)c2)cc1O[C@H](C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine?
The InChIKey is KUTAVGJSWMKFCZ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23Cl2FN4O/c1-13-20(30-14(2)21-18(23)3-4-19(25)22(21)24)9-15(10-27-13)16-11-28-29(12-16)17-5-7-26-8-6-17/h3-4,9-12,14,17,26H,5-8H2,1-2H3/t14-/m1/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine?
3-[(1R)-1-(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 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine is sourced from PubChem (CID 59231701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).