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

C24H20F2N6O3S2 — CID 53262100

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

N-[2,4-difluoro-3-[5-[2-(2-methylimidazol-1-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 53262100) has the molecular formula C24H20F2N6O3S2 and a molecular weight of 542.59 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-[2-(2-methylimidazol-1-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-[2-(2-methylimidazol-1-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 53262100
• Molecular Formula: C24H20F2N6O3S2
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.10
• IUPAC Name: N-[2,4-difluoro-3-[5-[2-(2-methylimidazol-1-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4csc(-n5ccnc5C)n4)cc23)c1F
• InChI: InChI=1S/C24H20F2N6O3S2/c1-3-8-37(34,35)31-18-5-4-17(25)20(21(18)26)22(33)16-11-29-23-15(16)9-14(10-28-23)19-12-36-24(30-19)32-7-6-27-13(32)2/h4-7,9-12,31H,3,8H2,1-2H3,(H,28,29)
• InChIKey: UNXKDECBSLCHIE-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2,4-difluoro-3-[5-[2-(2-methylimidazol-1-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 53262100) is N-[2,4-difluoro-3-[5-[2-(2-methylimidazol-1-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

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

The canonical SMILES for N-[2,4-difluoro-3-[5-[2-(2-methylimidazol-1-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4csc(-n5ccnc5C)n4)cc23)c1F.

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

The InChIKey is UNXKDECBSLCHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O3S2/c1-3-8-37(34,35)31-18-5-4-17(25)20(21(18)26)22(33)16-11-29-23-15(16)9-14(10-28-23)19-12-36-24(30-19)32-7-6-27-13(32)2/h4-7,9-12,31H,3,8H2,1-2H3,(H,28,29).

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

N-[2,4-difluoro-3-[5-[2-(2-methylimidazol-1-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 542.59 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-[2-(2-methylimidazol-1-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 53262100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).