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

C36H25F2N5O4S2 — CID 59362783

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

N-[[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362783) has the molecular formula C36H25F2N5O4S2 and a molecular weight of 693.76 g/mol. Its IUPAC name is N-[[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 59362783
• Molecular Formula: C36H25F2N5O4S2
• Molecular Weight: 693.76 g/mol
• Exact Mass: 693.13
• IUPAC Name: N-[[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• SMILES: O=C(NCc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cccnc4)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C36H25F2N5O4S2/c37-31-12-10-23(16-32(31)38)21-42-15-5-9-28(36(42)45)35(44)41-20-26-11-13-33(48-26)30-22-43(49(46,47)27-7-2-1-3-8-27)34-29(30)17-25(19-40-34)24-6-4-14-39-18-24/h1-19,22H,20-21H2,(H,41,44)
• InChIKey: PYFYEOFVBWEKMX-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 115.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.76
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362783) is N-[[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

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

The canonical SMILES for N-[[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cccnc4)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

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

The InChIKey is PYFYEOFVBWEKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F2N5O4S2/c37-31-12-10-23(16-32(31)38)21-42-15-5-9-28(36(42)45)35(44)41-20-26-11-13-33(48-26)30-22-43(49(46,47)27-7-2-1-3-8-27)34-29(30)17-25(19-40-34)24-6-4-14-39-18-24/h1-19,22H,20-21H2,(H,41,44).

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

N-[[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 693.76 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).