1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C24H25BF2N4O3S — CID 151826310

About 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 151826310) has the molecular formula C24H25BF2N4O3S and a molecular weight of 498.36 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 151826310
• Molecular Formula: C24H25BF2N4O3S
• Molecular Weight: 498.36 g/mol
• Exact Mass: 498.17
• IUPAC Name: 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: CC1(C)CB(c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cnn(C(F)F)c4)cc23)OC1(C)C
• InChI: InChI=1S/C24H25BF2N4O3S/c1-23(2)15-25(34-24(23,3)4)20-14-31(35(32,33)18-8-6-5-7-9-18)21-19(20)10-16(11-28-21)17-12-29-30(13-17)22(26)27/h5-14,22H,15H2,1-4H3
• InChIKey: SDRNPNXVHZSCPD-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 79.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.36
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 151826310) is 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine is CC1(C)CB(c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cnn(C(F)F)c4)cc23)OC1(C)C.

What is the InChIKey of 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is SDRNPNXVHZSCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BF2N4O3S/c1-23(2)15-25(34-24(23,3)4)20-14-31(35(32,33)18-8-6-5-7-9-18)21-19(20)10-16(11-28-21)17-12-29-30(13-17)22(26)27/h5-14,22H,15H2,1-4H3.

What are the key properties of 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 498.36 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 151826310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).