N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide

C26H24F3N5O4S2 — CID 176575471

About N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide

N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide (PubChem CID 176575471) has the molecular formula C26H24F3N5O4S2 and a molecular weight of 591.64 g/mol. Its IUPAC name is N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
• PubChem CID: 176575471
• Molecular Formula: C26H24F3N5O4S2
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.12
• IUPAC Name: N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
• SMILES: COc1cc(F)cc(CNc2cnc(S(=O)(=O)Nc3nc(-c4ccc(F)c(F)c4)c(C4CNC4)s3)c(C)c2)c1O
• InChI: InChI=1S/C26H24F3N5O4S2/c1-13-5-18(31-11-15-6-17(27)8-21(38-2)23(15)35)12-32-25(13)40(36,37)34-26-33-22(24(39-26)16-9-30-10-16)14-3-4-19(28)20(29)7-14/h3-8,12,16,30-31,35H,9-11H2,1-2H3,(H,33,34)
• InChIKey: ABXAAENJICOLQG-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide?

The IUPAC name of N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide (CID 176575471) is N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide.

What is the SMILES notation for N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide?

The canonical SMILES for N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide is COc1cc(F)cc(CNc2cnc(S(=O)(=O)Nc3nc(-c4ccc(F)c(F)c4)c(C4CNC4)s3)c(C)c2)c1O.

What is the InChIKey of N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide?

The InChIKey is ABXAAENJICOLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O4S2/c1-13-5-18(31-11-15-6-17(27)8-21(38-2)23(15)35)12-32-25(13)40(36,37)34-26-33-22(24(39-26)16-9-30-10-16)14-3-4-19(28)20(29)7-14/h3-8,12,16,30-31,35H,9-11H2,1-2H3,(H,33,34).

What are the key properties of N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide?

N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide has a molecular weight of 591.64 g/mol, XLogP of 4.74, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide is sourced from PubChem (CID 176575471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).