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

C23H18F2N6O3S2 — CID 53262164

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

N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 53262164) 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-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 53262164
• Molecular Formula: C23H18F2N6O3S2
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.08
• IUPAC Name: N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-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(-c4cnc(-n5cccn5)s4)cc23)c1F
• InChI: InChI=1S/C23H18F2N6O3S2/c1-2-8-36(33,34)30-17-5-4-16(24)19(20(17)25)21(32)15-11-27-22-14(15)9-13(10-26-22)18-12-28-23(35-18)31-7-3-6-29-31/h3-7,9-12,30H,2,8H2,1H3,(H,26,27)
• InChIKey: VLWSZQDFEMUCMQ-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-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 53262164) is N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-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-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-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(-c4cnc(-n5cccn5)s4)cc23)c1F.

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

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

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

N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-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-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 53262164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).