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

C26H23F3N4O4S2 — CID 176575399

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

N-[4-(3,4-difluorophenyl)-5-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide (PubChem CID 176575399) has the molecular formula C26H23F3N4O4S2 and a molecular weight of 576.62 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-5-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(3,4-difluorophenyl)-5-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
• PubChem CID: 176575399
• Molecular Formula: C26H23F3N4O4S2
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.11
• IUPAC Name: N-[4-(3,4-difluorophenyl)-5-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
• SMILES: COc1cccc(CNc2cnc(S(=O)(=O)Nc3nc(-c4ccc(F)c(F)c4)c(C4(F)CC4)s3)c(C)c2)c1O
• InChI: InChI=1S/C26H23F3N4O4S2/c1-14-10-17(30-12-16-4-3-5-20(37-2)22(16)34)13-31-24(14)39(35,36)33-25-32-21(23(38-25)26(29)8-9-26)15-6-7-18(27)19(28)11-15/h3-7,10-11,13,30,34H,8-9,12H2,1-2H3,(H,32,33)
• InChIKey: CZWMMVLCYFCHIO-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[4-(3,4-difluorophenyl)-5-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide?

The IUPAC name of N-[4-(3,4-difluorophenyl)-5-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide (CID 176575399) is N-[4-(3,4-difluorophenyl)-5-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide.

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

The canonical SMILES for N-[4-(3,4-difluorophenyl)-5-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide is COc1cccc(CNc2cnc(S(=O)(=O)Nc3nc(-c4ccc(F)c(F)c4)c(C4(F)CC4)s3)c(C)c2)c1O.

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

The InChIKey is CZWMMVLCYFCHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4S2/c1-14-10-17(30-12-16-4-3-5-20(37-2)22(16)34)13-31-24(14)39(35,36)33-25-32-21(23(38-25)26(29)8-9-26)15-6-7-18(27)19(28)11-15/h3-7,10-11,13,30,34H,8-9,12H2,1-2H3,(H,32,33).

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

N-[4-(3,4-difluorophenyl)-5-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide has a molecular weight of 576.62 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-difluorophenyl)-5-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide is sourced from PubChem (CID 176575399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).