4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine

C26H26FN3O2S — CID 68560047

IUPAC4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine
SMILESCOCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(OC(C)c2ccccc2)c1
InChIInChI=1S/C26H26FN3O2S/c1-18(19-7-5-4-6-8-19)32-23-17-21(13-14-28-23)25-24(20-9-11-22(27)12-10-20)29-26(33-3)30(25)15-16-31-2/h4-14,17-18H,15-16H2,1-3H3
InChIKeyJDIFFWIFFBLNAF-UHFFFAOYSA-N
MW463.58 g/mol
LogP6.26
Rot. Bonds9

About 4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine

4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine (PubChem CID 68560047) has the molecular formula C26H26FN3O2S and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine
PubChem CID68560047
Molecular FormulaC26H26FN3O2S
Molecular Weight463.58 g/mol
Exact Mass463.17
IUPAC Name4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine
SMILESCOCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(OC(C)c2ccccc2)c1
InChIInChI=1S/C26H26FN3O2S/c1-18(19-7-5-4-6-8-19)32-23-17-21(13-14-28-23)25-24(20-9-11-22(27)12-10-20)29-26(33-3)30(25)15-16-31-2/h4-14,17-18H,15-16H2,1-3H3
InChIKeyJDIFFWIFFBLNAF-UHFFFAOYSA-N
XLogP6.26
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine (CID 68560047) is 4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine is COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(OC(C)c2ccccc2)c1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine?
The InChIKey is JDIFFWIFFBLNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2S/c1-18(19-7-5-4-6-8-19)32-23-17-21(13-14-28-23)25-24(20-9-11-22(27)12-10-20)29-26(33-3)30(25)15-16-31-2/h4-14,17-18H,15-16H2,1-3H3.
What are the key properties of 4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine?
4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine has a molecular weight of 463.58 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine is sourced from PubChem (CID 68560047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).