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

C23H18F2N6O3S2 — CID 53262161

About N-[2,4-difluoro-3-[5-(2-imidazol-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-imidazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 53262161) has the molecular formula C23H18F2N6O3S2 and a molecular weight of 528.57 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(2-imidazol-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-imidazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 53262161
• Molecular Formula: C23H18F2N6O3S2
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.08
• IUPAC Name: N-[2,4-difluoro-3-[5-(2-imidazol-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(-n5ccnc5)n4)cc23)c1F
• InChI: InChI=1S/C23H18F2N6O3S2/c1-2-7-36(33,34)30-17-4-3-16(24)19(20(17)25)21(32)15-10-28-22-14(15)8-13(9-27-22)18-11-35-23(29-18)31-6-5-26-12-31/h3-6,8-12,30H,2,7H2,1H3,(H,27,28)
• InChIKey: SPBUULDKDWFCJZ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	4.53
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-imidazol-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-imidazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 53262161) is N-[2,4-difluoro-3-[5-(2-imidazol-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-imidazol-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-imidazol-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(-n5ccnc5)n4)cc23)c1F.

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

The InChIKey is SPBUULDKDWFCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O3S2/c1-2-7-36(33,34)30-17-4-3-16(24)19(20(17)25)21(32)15-10-28-22-14(15)8-13(9-27-22)18-11-35-23(29-18)31-6-5-26-12-31/h3-6,8-12,30H,2,7H2,1H3,(H,27,28).

What are the key properties of N-[2,4-difluoro-3-[5-(2-imidazol-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-imidazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 528.57 g/mol, XLogP of 4.53, 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-imidazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 53262161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).