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

C22H23Cl2FN4O — CID 24960023

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine
SMILESCc1ncc(-c2cnn(C3CCNCC3)c2)cc1OC(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
InChIKeyKUTAVGJSWMKFCZ-UHFFFAOYSA-N
MW449.36 g/mol
LogP5.76
Rot. Bonds5

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine (PubChem CID 24960023) has the molecular formula C22H23Cl2FN4O and a molecular weight of 449.36 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine
PubChem CID24960023
Molecular FormulaC22H23Cl2FN4O
Molecular Weight449.36 g/mol
Exact Mass448.12
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine
SMILESCc1ncc(-c2cnn(C3CCNCC3)c2)cc1OC(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
InChIKeyKUTAVGJSWMKFCZ-UHFFFAOYSA-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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Related Compounds

Crizotinib
CID 11626560
3-(1-(2,6-Dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine
CID 11597571
(S)-Crizotinib
CID 56671814
9-[3-(4-Fluorophenyl)-1-Methyl-1h-Pyrazol-4-Yl]-2,3,4,5-Tetrahydropyrido[2,3-F][1,4]oxazepine
CID 57382553
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylpyrazol-4-yl)pyridin-2-amine
CID 73386634
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-1-ium-4-ylpyrazol-4-yl)pyridin-2-amine
CID 72199381
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine
CID 76973766
4-[1-(2-Fluorophenyl)-1h-Pyrazol-4-Yl]-3-[(Piperidin-4-Yl)methoxy]pyridine
CID 119058126
2-(3-chlorophenyl)-3-(fluoromethoxy)-6-[(1-(111C)methylpyrazol-4-yl)methyl]pyridine
CID 168279860
3-[(R)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyrazin-2-ylamine
CID 11503332
5-[1-(Azetidin-3-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
CID 11575401
4-(4-{6-Amino-5-[1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-pyridin-3-yl}-pyrazol-1-ylmethyl)-tetrahydro-pyran-4-ol
CID 11576617

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine (CID 24960023) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine is Cc1ncc(-c2cnn(C3CCNCC3)c2)cc1OC(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine?
The InChIKey is KUTAVGJSWMKFCZ-UHFFFAOYSA-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.
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine?
3-[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-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine is sourced from PubChem (CID 24960023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).