5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

C22H19ClF3N5O4S — CID 167251027

About 5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 167251027) has the molecular formula C22H19ClF3N5O4S and a molecular weight of 541.94 g/mol. Its IUPAC name is 5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
• PubChem CID: 167251027
• Molecular Formula: C22H19ClF3N5O4S
• Molecular Weight: 541.94 g/mol
• Exact Mass: 541.08
• IUPAC Name: 5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
• SMILES: COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(CNCCO)[nH]nc3c2F)c1F
• InChI: InChI=1S/C22H19ClF3N5O4S/c1-35-22-17(8-11(23)9-28-22)36(33,34)31-15-5-4-14(24)18(20(15)26)13-3-2-12-16(10-27-6-7-32)29-30-21(12)19(13)25/h2-5,8-9,27,31-32H,6-7,10H2,1H3,(H,29,30)
• InChIKey: NRFBCVFEGWACDR-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.94
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?

The IUPAC name of 5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (CID 167251027) is 5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.

What is the SMILES notation for 5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?

The canonical SMILES for 5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(CNCCO)[nH]nc3c2F)c1F.

What is the InChIKey of 5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?

The InChIKey is NRFBCVFEGWACDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O4S/c1-35-22-17(8-11(23)9-28-22)36(33,34)31-15-5-4-14(24)18(20(15)26)13-3-2-12-16(10-27-6-7-32)29-30-21(12)19(13)25/h2-5,8-9,27,31-32H,6-7,10H2,1H3,(H,29,30).

What are the key properties of 5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?

5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 541.94 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 167251027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).