N-[[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

C40H40F2N4O5SSi — CID 59362414

About N-[[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

N-[[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362414) has the molecular formula C40H40F2N4O5SSi and a molecular weight of 754.93 g/mol. Its IUPAC name is N-[[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 59362414
• Molecular Formula: C40H40F2N4O5SSi
• Molecular Weight: 754.93 g/mol
• Exact Mass: 754.25
• IUPAC Name: N-[[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• SMILES: CC(C)(C)[Si](C)(C)OCc1cnc2c(c1)c(-c1cccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c1)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C40H40F2N4O5SSi/c1-40(2,3)53(4,5)51-26-29-20-33-34(25-46(37(33)43-23-29)52(49,50)31-13-7-6-8-14-31)30-12-9-11-27(19-30)22-44-38(47)32-15-10-18-45(39(32)48)24-28-16-17-35(41)36(42)21-28/h6-21,23,25H,22,24,26H2,1-5H3,(H,44,47)
• InChIKey: OYUPOUXBCDRQSE-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.93
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362414) is N-[[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is CC(C)(C)[Si](C)(C)OCc1cnc2c(c1)c(-c1cccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c1)cn2S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is OYUPOUXBCDRQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N4O5SSi/c1-40(2,3)53(4,5)51-26-29-20-33-34(25-46(37(33)43-23-29)52(49,50)31-13-7-6-8-14-31)30-12-9-11-27(19-30)22-44-38(47)32-15-10-18-45(39(32)48)24-28-16-17-35(41)36(42)21-28/h6-21,23,25H,22,24,26H2,1-5H3,(H,44,47).

What are the key properties of N-[[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

N-[[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 754.93 g/mol, XLogP of 7.88, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).