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

C26H23F2N3O4S — CID 158342197

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

N-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 158342197) has the molecular formula C26H23F2N3O4S and a molecular weight of 511.55 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 158342197
• Molecular Formula: C26H23F2N3O4S
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.14
• IUPAC Name: N-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CC(C)=O)cc4)cc23)c1F
• InChI: InChI=1S/C26H23F2N3O4S/c1-3-10-36(34,35)31-22-9-8-21(27)23(24(22)28)25(33)20-14-30-26-19(20)12-18(13-29-26)17-6-4-16(5-7-17)11-15(2)32/h4-9,12-14,31H,3,10-11H2,1-2H3,(H,29,30)
• InChIKey: GRHIUZCGUSMTJX-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 108.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 158342197) is N-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

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

The canonical SMILES for N-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CC(C)=O)cc4)cc23)c1F.

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

The InChIKey is GRHIUZCGUSMTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O4S/c1-3-10-36(34,35)31-22-9-8-21(27)23(24(22)28)25(33)20-14-30-26-19(20)12-18(13-29-26)17-6-4-16(5-7-17)11-15(2)32/h4-9,12-14,31H,3,10-11H2,1-2H3,(H,29,30).

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

N-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 511.55 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 158342197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).