N-[[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

C37H26F2N4O4S2 — CID 59362475

About N-[[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

N-[[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362475) has the molecular formula C37H26F2N4O4S2 and a molecular weight of 692.77 g/mol. Its IUPAC name is N-[[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[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-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 59362475
• Molecular Formula: C37H26F2N4O4S2
• Molecular Weight: 692.77 g/mol
• Exact Mass: 692.14
• IUPAC Name: N-[[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• SMILES: O=C(NCc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cccs4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C37H26F2N4O4S2/c38-32-14-13-25(18-33(32)39)22-42-15-5-11-29(37(42)45)36(44)41-20-24-7-4-8-26(17-24)31-23-43(49(46,47)28-9-2-1-3-10-28)35-30(31)19-27(21-40-35)34-12-6-16-48-34/h1-19,21,23H,20,22H2,(H,41,44)
• InChIKey: LWIKJVUOTHYMSC-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.77
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[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-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362475) is N-[[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[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-thiophen-2-ylpyrrolo[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-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cccs4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

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

The InChIKey is LWIKJVUOTHYMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F2N4O4S2/c38-32-14-13-25(18-33(32)39)22-42-15-5-11-29(37(42)45)36(44)41-20-24-7-4-8-26(17-24)31-23-43(49(46,47)28-9-2-1-3-10-28)35-30(31)19-27(21-40-35)34-12-6-16-48-34/h1-19,21,23H,20,22H2,(H,41,44).

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

N-[[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 692.77 g/mol, XLogP of 7.09, 9 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-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).