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

C33H23F3N4O4S — CID 59362667

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

N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362667) has the molecular formula C33H23F3N4O4S and a molecular weight of 628.63 g/mol. Its IUPAC name is N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[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-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 59362667
• Molecular Formula: C33H23F3N4O4S
• Molecular Weight: 628.63 g/mol
• Exact Mass: 628.14
• IUPAC Name: N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[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(F)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C33H23F3N4O4S/c34-24-16-27-28(20-40(31(27)37-18-24)45(43,44)25-8-2-1-3-9-25)23-7-4-6-21(14-23)17-38-32(41)26-10-5-13-39(33(26)42)19-22-11-12-29(35)30(36)15-22/h1-16,18,20H,17,19H2,(H,38,41)
• InChIKey: QCEKZCUBONFYLY-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[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-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362667) is N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[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-fluoropyrrolo[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-fluoropyrrolo[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(F)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

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

The InChIKey is QCEKZCUBONFYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F3N4O4S/c34-24-16-27-28(20-40(31(27)37-18-24)45(43,44)25-8-2-1-3-9-25)23-7-4-6-21(14-23)17-38-32(41)26-10-5-13-39(33(26)42)19-22-11-12-29(35)30(36)15-22/h1-16,18,20H,17,19H2,(H,38,41).

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

N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 628.63 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).