N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

C33H23F4N5O4S — CID 59362365

About N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362365) has the molecular formula C33H23F4N5O4S and a molecular weight of 661.64 g/mol. Its IUPAC name is N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 59362365
• Molecular Formula: C33H23F4N5O4S
• Molecular Weight: 661.64 g/mol
• Exact Mass: 661.14
• IUPAC Name: N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• SMILES: O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc(C(F)F)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C33H23F4N5O4S/c34-27-11-10-20(14-28(27)35)18-41-13-5-9-25(33(41)44)32(43)39-17-22-15-21(16-29(40-22)30(36)37)26-19-42(31-24(26)8-4-12-38-31)47(45,46)23-6-2-1-3-7-23/h1-16,19,30H,17-18H2,(H,39,43)
• InChIKey: ZSEILFAKIRGDAM-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 115.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.64
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362365) is N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc(C(F)F)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is ZSEILFAKIRGDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F4N5O4S/c34-27-11-10-20(14-28(27)35)18-41-13-5-9-25(33(41)44)32(43)39-17-22-15-21(16-29(40-22)30(36)37)26-19-42(31-24(26)8-4-12-38-31)47(45,46)23-6-2-1-3-7-23/h1-16,19,30H,17-18H2,(H,39,43).

What are the key properties of N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 661.64 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).