N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

C32H23F2N5O5S — CID 59362741

About N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362741) has the molecular formula C32H23F2N5O5S and a molecular weight of 627.63 g/mol. Its IUPAC name is N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 59362741
• Molecular Formula: C32H23F2N5O5S
• Molecular Weight: 627.63 g/mol
• Exact Mass: 627.14
• IUPAC Name: N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• SMILES: O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)c[n+]([O-])c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C32H23F2N5O5S/c33-28-11-10-21(15-29(28)34)17-37-13-5-9-26(32(37)41)31(40)36-16-22-14-23(19-38(42)18-22)27-20-39(30-25(27)8-4-12-35-30)45(43,44)24-6-2-1-3-7-24/h1-15,18-20H,16-17H2,(H,36,40)
• InChIKey: NCONRNKATVLYJA-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 130.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.63
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362741) is N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)c[n+]([O-])c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is NCONRNKATVLYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F2N5O5S/c33-28-11-10-21(15-29(28)34)17-37-13-5-9-26(32(37)41)31(40)36-16-22-14-23(19-38(42)18-22)27-20-39(30-25(27)8-4-12-35-30)45(43,44)24-6-2-1-3-7-24/h1-15,18-20H,16-17H2,(H,36,40).

What are the key properties of N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 627.63 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).