4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine

C30H27FN4OS2 — CID 10896861

IUPAC4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine
SMILESCC(Nc1cc(-c2nc(SCc3ccc(S(C)=O)cc3)[nH]c2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIInChI=1S/C30H27FN4OS2/c1-20(22-6-4-3-5-7-22)33-27-18-24(16-17-32-27)29-28(23-10-12-25(31)13-11-23)34-30(35-29)37-19-21-8-14-26(15-9-21)38(2)36/h3-18,20H,19H2,1-2H3,(H,32,33)(H,34,35)
InChIKeySZLYSQJIZDNCQP-UHFFFAOYSA-N
MW542.71 g/mol
LogP7.48
Rot. Bonds9

About 4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine

4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine (PubChem CID 10896861) has the molecular formula C30H27FN4OS2 and a molecular weight of 542.71 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine
PubChem CID10896861
Molecular FormulaC30H27FN4OS2
Molecular Weight542.71 g/mol
Exact Mass542.16
IUPAC Name4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine
SMILESCC(Nc1cc(-c2nc(SCc3ccc(S(C)=O)cc3)[nH]c2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIInChI=1S/C30H27FN4OS2/c1-20(22-6-4-3-5-7-22)33-27-18-24(16-17-32-27)29-28(23-10-12-25(31)13-11-23)34-30(35-29)37-19-21-8-14-26(15-9-21)38(2)36/h3-18,20H,19H2,1-2H3,(H,32,33)(H,34,35)
InChIKeySZLYSQJIZDNCQP-UHFFFAOYSA-N
XLogP7.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine with MolForge

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Related Compounds

Sb-203580
CID 176155
Adezmapimod, (S)-
CID 9543416
{4-[5-(4-Fluoro-phenyl)-2-methylsulfanyl-3H-imidazol-4-yl]-pyridin-2-yl}-(1-phenyl-ethyl)-amine
CID 10862355
Disuprazole
CID 65861
ML-3403
CID 6419739
4-[5-(4-Fluorophenyl)-2-(4-methanesulfinyl-benzylsulfanyl)-3H-imidazol-4-yl]pyridine
CID 9845197
4-[4-(4-Fluorophenyl)-2-[4-(methylthio)phenyl]-1H-imidazol-5-yl]pyridine
CID 9841863
4-(4-(4-fluorophenyl)-2-(methylthio)-1H-imidazol-5-yl)-N-(tetrahydro-2H-pyran-4-yl)pyridin-2-amine
CID 44593521
2-[[4-(2-anilino-4-pyridinyl)-5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 137637913
N-[2-[[4-(2-anilino-4-pyridinyl)-5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]prop-2-enamide
CID 137639513
SB 203580, Sulfone
CID 6610350
{4-[5-(4-Fluorophenyl)-2-methylsulfanyl-3H-imidazol-4-yl]pyridin-2-yl}-phenylamine
CID 9864462

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine?
The IUPAC name of 4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine (CID 10896861) is 4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine?
The canonical SMILES for 4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine is CC(Nc1cc(-c2nc(SCc3ccc(S(C)=O)cc3)[nH]c2-c2ccc(F)cc2)ccn1)c1ccccc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine?
The InChIKey is SZLYSQJIZDNCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4OS2/c1-20(22-6-4-3-5-7-22)33-27-18-24(16-17-32-27)29-28(23-10-12-25(31)13-11-23)34-30(35-29)37-19-21-8-14-26(15-9-21)38(2)36/h3-18,20H,19H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine?
4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine has a molecular weight of 542.71 g/mol, XLogP of 7.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine is sourced from PubChem (CID 10896861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).