4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

C29H25FN4OS — CID 11145478

IUPAC4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
SMILESCOc1ccc(CNc2cc(-c3nc(SCc4ccccc4)[nH]c3-c3ccc(F)cc3)ccn2)cc1
InChIInChI=1S/C29H25FN4OS/c1-35-25-13-7-20(8-14-25)18-32-26-17-23(15-16-31-26)28-27(22-9-11-24(30)12-10-22)33-29(34-28)36-19-21-5-3-2-4-6-21/h2-17H,18-19H2,1H3,(H,31,32)(H,33,34)
InChIKeyATDCPRWAKIBWOH-UHFFFAOYSA-N
MW496.61 g/mol
LogP7.19
Rot. Bonds9

About 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine (PubChem CID 11145478) has the molecular formula C29H25FN4OS and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
PubChem CID11145478
Molecular FormulaC29H25FN4OS
Molecular Weight496.61 g/mol
Exact Mass496.17
IUPAC Name4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
SMILESCOc1ccc(CNc2cc(-c3nc(SCc4ccccc4)[nH]c3-c3ccc(F)cc3)ccn2)cc1
InChIInChI=1S/C29H25FN4OS/c1-35-25-13-7-20(8-14-25)18-32-26-17-23(15-16-31-26)28-27(22-9-11-24(30)12-10-22)33-29(34-28)36-19-21-5-3-2-4-6-21/h2-17H,18-19H2,1H3,(H,31,32)(H,33,34)
InChIKeyATDCPRWAKIBWOH-UHFFFAOYSA-N
XLogP7.19
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?
The IUPAC name of 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine (CID 11145478) is 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?
The canonical SMILES for 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine is COc1ccc(CNc2cc(-c3nc(SCc4ccccc4)[nH]c3-c3ccc(F)cc3)ccn2)cc1.
What is the InChIKey of 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?
The InChIKey is ATDCPRWAKIBWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4OS/c1-35-25-13-7-20(8-14-25)18-32-26-17-23(15-16-31-26)28-27(22-9-11-24(30)12-10-22)33-29(34-28)36-19-21-5-3-2-4-6-21/h2-17H,18-19H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?
4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine has a molecular weight of 496.61 g/mol, XLogP of 7.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 11145478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).