1-[(3,4-difluorophenyl)methyl]-N-[[3-[4-ethenyl-5-(ethenylsulfanylamino)-1H-pyrrol-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide

C28H24F2N4O2S — CID 163574993

About 1-[(3,4-difluorophenyl)methyl]-N-[[3-[4-ethenyl-5-(ethenylsulfanylamino)-1H-pyrrol-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[[3-[4-ethenyl-5-(ethenylsulfanylamino)-1H-pyrrol-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 163574993) has the molecular formula C28H24F2N4O2S and a molecular weight of 518.59 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[3-[4-ethenyl-5-(ethenylsulfanylamino)-1H-pyrrol-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[[3-[4-ethenyl-5-(ethenylsulfanylamino)-1H-pyrrol-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 163574993
• Molecular Formula: C28H24F2N4O2S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.16
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[[3-[4-ethenyl-5-(ethenylsulfanylamino)-1H-pyrrol-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide
• SMILES: C=CSNc1[nH]cc(-c2cccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c2)c1C=C
• InChI: InChI=1S/C28H24F2N4O2S/c1-3-21-23(16-31-26(21)33-37-4-2)20-8-5-7-18(13-20)15-32-27(35)22-9-6-12-34(28(22)36)17-19-10-11-24(29)25(30)14-19/h3-14,16,31,33H,1-2,15,17H2,(H,32,35)
• InChIKey: GCRSXHPVTIQWQY-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 78.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[4-ethenyl-5-(ethenylsulfanylamino)-1H-pyrrol-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[4-ethenyl-5-(ethenylsulfanylamino)-1H-pyrrol-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide (CID 163574993) is 1-[(3,4-difluorophenyl)methyl]-N-[[3-[4-ethenyl-5-(ethenylsulfanylamino)-1H-pyrrol-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[4-ethenyl-5-(ethenylsulfanylamino)-1H-pyrrol-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[4-ethenyl-5-(ethenylsulfanylamino)-1H-pyrrol-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide is C=CSNc1[nH]cc(-c2cccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c2)c1C=C.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[4-ethenyl-5-(ethenylsulfanylamino)-1H-pyrrol-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is GCRSXHPVTIQWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O2S/c1-3-21-23(16-31-26(21)33-37-4-2)20-8-5-7-18(13-20)15-32-27(35)22-9-6-12-34(28(22)36)17-19-10-11-24(29)25(30)14-19/h3-14,16,31,33H,1-2,15,17H2,(H,32,35).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[4-ethenyl-5-(ethenylsulfanylamino)-1H-pyrrol-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[[3-[4-ethenyl-5-(ethenylsulfanylamino)-1H-pyrrol-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 5.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[4-ethenyl-5-(ethenylsulfanylamino)-1H-pyrrol-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 163574993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).