N-[(3,5-dimethyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethanamine

C35H38FN5O2S — CID 67272433

About N-[(3,5-dimethyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethanamine

N-[(3,5-dimethyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethanamine (PubChem CID 67272433) has the molecular formula C35H38FN5O2S and a molecular weight of 611.79 g/mol. Its IUPAC name is N-[(3,5-dimethyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethanamine.

Molecular Properties

• Compound Name: N-[(3,5-dimethyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethanamine
• PubChem CID: 67272433
• Molecular Formula: C35H38FN5O2S
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.27
• IUPAC Name: N-[(3,5-dimethyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethanamine
• SMILES: Cc1ccc(S(=O)(=O)n2cnc(CCN(Cc3ncc(C)cc3C)Cc3ncccc3C(C)(C)c3ccc(F)cc3)c2)cc1
• InChI: InChI=1S/C35H38FN5O2S/c1-25-8-14-31(15-9-25)44(42,43)41-21-30(39-24-41)16-18-40(22-33-27(3)19-26(2)20-38-33)23-34-32(7-6-17-37-34)35(4,5)28-10-12-29(36)13-11-28/h6-15,17,19-21,24H,16,18,22-23H2,1-5H3
• InChIKey: RQOIDPPJQAVIDI-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 80.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethanamine?

The IUPAC name of N-[(3,5-dimethyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethanamine (CID 67272433) is N-[(3,5-dimethyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethanamine.

What is the SMILES notation for N-[(3,5-dimethyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethanamine?

The canonical SMILES for N-[(3,5-dimethyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethanamine is Cc1ccc(S(=O)(=O)n2cnc(CCN(Cc3ncc(C)cc3C)Cc3ncccc3C(C)(C)c3ccc(F)cc3)c2)cc1.

What is the InChIKey of N-[(3,5-dimethyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethanamine?

The InChIKey is RQOIDPPJQAVIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O2S/c1-25-8-14-31(15-9-25)44(42,43)41-21-30(39-24-41)16-18-40(22-33-27(3)19-26(2)20-38-33)23-34-32(7-6-17-37-34)35(4,5)28-10-12-29(36)13-11-28/h6-15,17,19-21,24H,16,18,22-23H2,1-5H3.

What are the key properties of N-[(3,5-dimethyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethanamine?

N-[(3,5-dimethyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethanamine has a molecular weight of 611.79 g/mol, XLogP of 6.55, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dimethyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethanamine is sourced from PubChem (CID 67272433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).