2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid

C21H22FN3O2S — CID 147441646

IUPAC2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid
SMILESCSc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2S/c1-14-10-16(21(26)27)11-18(24-14)4-3-5-19-23-12-20(28-2)25(19)13-15-6-8-17(22)9-7-15/h6-12H,3-5,13H2,1-2H3,(H,26,27)
InChIKeyDWINDTPJNGRADI-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.37
Rot. Bonds8

About 2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid

2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid (PubChem CID 147441646) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid
PubChem CID147441646
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid
SMILESCSc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2S/c1-14-10-16(21(26)27)11-18(24-14)4-3-5-19-23-12-20(28-2)25(19)13-15-6-8-17(22)9-7-15/h6-12H,3-5,13H2,1-2H3,(H,26,27)
InChIKeyDWINDTPJNGRADI-UHFFFAOYSA-N
XLogP4.37
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid?
The IUPAC name of 2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid (CID 147441646) is 2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid is CSc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid?
The InChIKey is DWINDTPJNGRADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-14-10-16(21(26)27)11-18(24-14)4-3-5-19-23-12-20(28-2)25(19)13-15-6-8-17(22)9-7-15/h6-12H,3-5,13H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid?
2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 147441646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).