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

C29H25FN4OS2 — CID 10929486

IUPACN-benzyl-4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]pyridin-2-amine
SMILESCS(=O)c1ccc(CSc2nc(-c3ccnc(NCc4ccccc4)c3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIInChI=1S/C29H25FN4OS2/c1-37(35)25-13-7-21(8-14-25)19-36-29-33-27(22-9-11-24(30)12-10-22)28(34-29)23-15-16-31-26(17-23)32-18-20-5-3-2-4-6-20/h2-17H,18-19H2,1H3,(H,31,32)(H,33,34)
InChIKeyKVXOCOUVUJHXOI-UHFFFAOYSA-N
MW528.68 g/mol
LogP6.92
Rot. Bonds9

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

N-benzyl-4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]pyridin-2-amine (PubChem CID 10929486) has the molecular formula C29H25FN4OS2 and a molecular weight of 528.68 g/mol. Its IUPAC name is N-benzyl-4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]pyridin-2-amine
PubChem CID10929486
Molecular FormulaC29H25FN4OS2
Molecular Weight528.68 g/mol
Exact Mass528.15
IUPAC NameN-benzyl-4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]pyridin-2-amine
SMILESCS(=O)c1ccc(CSc2nc(-c3ccnc(NCc4ccccc4)c3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIInChI=1S/C29H25FN4OS2/c1-37(35)25-13-7-21(8-14-25)19-36-29-33-27(22-9-11-24(30)12-10-22)28(34-29)23-15-16-31-26(17-23)32-18-20-5-3-2-4-6-20/h2-17H,18-19H2,1H3,(H,31,32)(H,33,34)
InChIKeyKVXOCOUVUJHXOI-UHFFFAOYSA-N
XLogP6.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]pyridin-2-amine?
The IUPAC name of N-benzyl-4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]pyridin-2-amine (CID 10929486) is N-benzyl-4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]pyridin-2-amine.
What is the SMILES notation for N-benzyl-4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]pyridin-2-amine?
The canonical SMILES for N-benzyl-4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]pyridin-2-amine is CS(=O)c1ccc(CSc2nc(-c3ccnc(NCc4ccccc4)c3)c(-c3ccc(F)cc3)[nH]2)cc1.
What is the InChIKey of N-benzyl-4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]pyridin-2-amine?
The InChIKey is KVXOCOUVUJHXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4OS2/c1-37(35)25-13-7-21(8-14-25)19-36-29-33-27(22-9-11-24(30)12-10-22)28(34-29)23-15-16-31-26(17-23)32-18-20-5-3-2-4-6-20/h2-17H,18-19H2,1H3,(H,31,32)(H,33,34).
What are the key properties of N-benzyl-4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]pyridin-2-amine?
N-benzyl-4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]pyridin-2-amine has a molecular weight of 528.68 g/mol, XLogP of 6.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 10929486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).