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

C26H28ClFN6O3S — CID 66558460

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

N-[2-chloro-4-fluoro-3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 66558460) has the molecular formula C26H28ClFN6O3S and a molecular weight of 559.07 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-fluoro-3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 66558460
• Molecular Formula: C26H28ClFN6O3S
• Molecular Weight: 559.07 g/mol
• Exact Mass: 558.16
• IUPAC Name: N-[2-chloro-4-fluoro-3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-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(-c4cnn(C5CCN(C)CC5)c4)cc23)c1Cl
• InChI: InChI=1S/C26H28ClFN6O3S/c1-3-10-38(36,37)32-22-5-4-21(28)23(24(22)27)25(35)20-14-30-26-19(20)11-16(12-29-26)17-13-31-34(15-17)18-6-8-33(2)9-7-18/h4-5,11-15,18,32H,3,6-10H2,1-2H3,(H,29,30)
• InChIKey: AGURPSMOPSWQPZ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.07
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-chloro-4-fluoro-3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 66558460) is N-[2-chloro-4-fluoro-3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

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

The canonical SMILES for N-[2-chloro-4-fluoro-3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-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(-c4cnn(C5CCN(C)CC5)c4)cc23)c1Cl.

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

The InChIKey is AGURPSMOPSWQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O3S/c1-3-10-38(36,37)32-22-5-4-21(28)23(24(22)27)25(35)20-14-30-26-19(20)11-16(12-29-26)17-13-31-34(15-17)18-6-8-33(2)9-7-18/h4-5,11-15,18,32H,3,6-10H2,1-2H3,(H,29,30).

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

N-[2-chloro-4-fluoro-3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 559.07 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-fluoro-3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 66558460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).