4-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]ethyl]phenyl]benzenesulfonamide

C32H28F2N6O4S — CID 19711291

About 4-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]ethyl]phenyl]benzenesulfonamide

4-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 19711291) has the molecular formula C32H28F2N6O4S and a molecular weight of 630.68 g/mol. Its IUPAC name is 4-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 19711291
• Molecular Formula: C32H28F2N6O4S
• Molecular Weight: 630.68 g/mol
• Exact Mass: 630.19
• IUPAC Name: 4-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]ethyl]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(CCNCC(O)c2cnc3[nH]ccc3c2)cc1)c1ccc(-c2noc(Cc3ccc(F)c(F)c3)n2)cc1
• InChI: InChI=1S/C32H28F2N6O4S/c33-27-10-3-21(15-28(27)34)16-30-38-32(39-44-30)22-4-8-26(9-5-22)45(42,43)40-25-6-1-20(2-7-25)11-13-35-19-29(41)24-17-23-12-14-36-31(23)37-18-24/h1-10,12,14-15,17-18,29,35,40-41H,11,13,16,19H2,(H,36,37)
• InChIKey: UPCFMSZKMKGXSF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 146.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.68
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]ethyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]ethyl]phenyl]benzenesulfonamide (CID 19711291) is 4-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]ethyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]ethyl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]ethyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNCC(O)c2cnc3[nH]ccc3c2)cc1)c1ccc(-c2noc(Cc3ccc(F)c(F)c3)n2)cc1.

What is the InChIKey of 4-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]ethyl]phenyl]benzenesulfonamide?

The InChIKey is UPCFMSZKMKGXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N6O4S/c33-27-10-3-21(15-28(27)34)16-30-38-32(39-44-30)22-4-8-26(9-5-22)45(42,43)40-25-6-1-20(2-7-25)11-13-35-19-29(41)24-17-23-12-14-36-31(23)37-18-24/h1-10,12,14-15,17-18,29,35,40-41H,11,13,16,19H2,(H,36,37).

What are the key properties of 4-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]ethyl]phenyl]benzenesulfonamide?

4-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 630.68 g/mol, XLogP of 5.15, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 19711291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).