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

C25H26ClFN6O3S — CID 66558373

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

N-[4-chloro-2-fluoro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 66558373) has the molecular formula C25H26ClFN6O3S and a molecular weight of 545.04 g/mol. Its IUPAC name is N-[4-chloro-2-fluoro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-fluoro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 66558373
• Molecular Formula: C25H26ClFN6O3S
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.15
• IUPAC Name: N-[4-chloro-2-fluoro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1F
• InChI: InChI=1S/C25H26ClFN6O3S/c1-2-9-37(35,36)32-21-4-3-20(26)22(23(21)27)24(34)19-13-30-25-18(19)10-15(11-29-25)16-12-31-33(14-16)17-5-7-28-8-6-17/h3-4,10-14,17,28,32H,2,5-9H2,1H3,(H,29,30)
• InChIKey: MYJLXZMNMMMYCM-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-2-fluoro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 66558373) is N-[4-chloro-2-fluoro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

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

The canonical SMILES for N-[4-chloro-2-fluoro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1F.

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

The InChIKey is MYJLXZMNMMMYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O3S/c1-2-9-37(35,36)32-21-4-3-20(26)22(23(21)27)24(34)19-13-30-25-18(19)10-15(11-29-25)16-12-31-33(14-16)17-5-7-28-8-6-17/h3-4,10-14,17,28,32H,2,5-9H2,1H3,(H,29,30).

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

N-[4-chloro-2-fluoro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 545.04 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-fluoro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 66558373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).