4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide

C26H20F6N6O3S — CID 172600752

About 4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide

4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide (PubChem CID 172600752) has the molecular formula C26H20F6N6O3S and a molecular weight of 610.54 g/mol. Its IUPAC name is 4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide
• PubChem CID: 172600752
• Molecular Formula: C26H20F6N6O3S
• Molecular Weight: 610.54 g/mol
• Exact Mass: 610.12
• IUPAC Name: 4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide
• SMILES: Cc1c(-c2nccc3cnc(Nc4ccc(S(N)(=O)=O)cc4)cc23)ccc2c1cnn2CC(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C26H20F6N6O3S/c1-14-18(6-7-21-20(14)12-36-38(21)13-24(39,25(27,28)29)26(30,31)32)23-19-10-22(35-11-15(19)8-9-34-23)37-16-2-4-17(5-3-16)42(33,40)41/h2-12,39H,13H2,1H3,(H,35,37)(H2,33,40,41)
• InChIKey: HLKMUTQHCCWVNO-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 136.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.54
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide?

The IUPAC name of 4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide (CID 172600752) is 4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide is Cc1c(-c2nccc3cnc(Nc4ccc(S(N)(=O)=O)cc4)cc23)ccc2c1cnn2CC(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide?

The InChIKey is HLKMUTQHCCWVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N6O3S/c1-14-18(6-7-21-20(14)12-36-38(21)13-24(39,25(27,28)29)26(30,31)32)23-19-10-22(35-11-15(19)8-9-34-23)37-16-2-4-17(5-3-16)42(33,40)41/h2-12,39H,13H2,1H3,(H,35,37)(H2,33,40,41).

What are the key properties of 4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide?

4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide has a molecular weight of 610.54 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 172600752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).