N-[2,4-difluoro-3-[5-(2-piperidin-4-ylethynyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide

C25H26F2N4O3S — CID 166900027

About N-[2,4-difluoro-3-[5-(2-piperidin-4-ylethynyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide

N-[2,4-difluoro-3-[5-(2-piperidin-4-ylethynyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide (PubChem CID 166900027) has the molecular formula C25H26F2N4O3S and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(2-piperidin-4-ylethynyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-(2-piperidin-4-ylethynyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide
• PubChem CID: 166900027
• Molecular Formula: C25H26F2N4O3S
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.17
• IUPAC Name: N-[2,4-difluoro-3-[5-(2-piperidin-4-ylethynyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide
• SMILES: CCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C#CC4CCNCC4)cc23)c1F
• InChI: InChI=1S/C25H26F2N4O3S/c1-3-15(2)35(33,34)31-21-7-6-20(26)22(23(21)27)24(32)19-14-30-25-18(19)12-17(13-29-25)5-4-16-8-10-28-11-9-16/h6-7,12-16,28,31H,3,8-11H2,1-2H3,(H,29,30)
• InChIKey: YLJHLSVYVLHTMX-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 103.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(2-piperidin-4-ylethynyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[5-(2-piperidin-4-ylethynyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide (CID 166900027) is N-[2,4-difluoro-3-[5-(2-piperidin-4-ylethynyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[5-(2-piperidin-4-ylethynyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-(2-piperidin-4-ylethynyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide is CCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C#CC4CCNCC4)cc23)c1F.

What is the InChIKey of N-[2,4-difluoro-3-[5-(2-piperidin-4-ylethynyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide?

The InChIKey is YLJHLSVYVLHTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3S/c1-3-15(2)35(33,34)31-21-7-6-20(26)22(23(21)27)24(32)19-14-30-25-18(19)12-17(13-29-25)5-4-16-8-10-28-11-9-16/h6-7,12-16,28,31H,3,8-11H2,1-2H3,(H,29,30).

What are the key properties of N-[2,4-difluoro-3-[5-(2-piperidin-4-ylethynyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide?

N-[2,4-difluoro-3-[5-(2-piperidin-4-ylethynyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide has a molecular weight of 500.57 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-(2-piperidin-4-ylethynyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide is sourced from PubChem (CID 166900027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).