N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C24H21F2N3O3S — CID 164938953

About N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 164938953) has the molecular formula C24H21F2N3O3S and a molecular weight of 469.51 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 164938953
• Molecular Formula: C24H21F2N3O3S
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.13
• IUPAC Name: N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4ccccc4C)cc23)c1F
• InChI: InChI=1S/C24H21F2N3O3S/c1-3-10-33(31,32)29-22-20(25)9-8-17(21(22)26)23(30)19-13-28-24-18(19)11-15(12-27-24)16-7-5-4-6-14(16)2/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,28)
• InChIKey: AXZVLPCHLXUNDA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The IUPAC name of N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 164938953) is N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The canonical SMILES for N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4ccccc4C)cc23)c1F.

What is the InChIKey of N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The InChIKey is AXZVLPCHLXUNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3S/c1-3-10-33(31,32)29-22-20(25)9-8-17(21(22)26)23(30)19-13-28-24-18(19)11-15(12-27-24)16-7-5-4-6-14(16)2/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,28).

What are the key properties of N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 469.51 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 164938953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).