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

C33H26F6N6O2S — CID 172600077

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

N-benzyl-4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfinamide (PubChem CID 172600077) has the molecular formula C33H26F6N6O2S and a molecular weight of 684.67 g/mol. Its IUPAC name is N-benzyl-4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfinamide.

Molecular Properties

• Compound Name: N-benzyl-4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfinamide
• PubChem CID: 172600077
• Molecular Formula: C33H26F6N6O2S
• Molecular Weight: 684.67 g/mol
• Exact Mass: 684.17
• IUPAC Name: N-benzyl-4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfinamide
• SMILES: Cc1c(-c2nccc3cnc(Nc4ccc(S(=O)NCc5ccccc5)cc4)cc23)ccc2c1cnn2CC(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C33H26F6N6O2S/c1-20-25(11-12-28-27(20)18-42-45(28)19-31(46,32(34,35)36)33(37,38)39)30-26-15-29(41-17-22(26)13-14-40-30)44-23-7-9-24(10-8-23)48(47)43-16-21-5-3-2-4-6-21/h2-15,17-18,43,46H,16,19H2,1H3,(H,41,44)
• InChIKey: ULDMNRLUXSVGAI-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.67
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-benzyl-4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfinamide (CID 172600077) is N-benzyl-4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfinamide.

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

The canonical SMILES for N-benzyl-4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfinamide is Cc1c(-c2nccc3cnc(Nc4ccc(S(=O)NCc5ccccc5)cc4)cc23)ccc2c1cnn2CC(O)(C(F)(F)F)C(F)(F)F.

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

The InChIKey is ULDMNRLUXSVGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F6N6O2S/c1-20-25(11-12-28-27(20)18-42-45(28)19-31(46,32(34,35)36)33(37,38)39)30-26-15-29(41-17-22(26)13-14-40-30)44-23-7-9-24(10-8-23)48(47)43-16-21-5-3-2-4-6-21/h2-15,17-18,43,46H,16,19H2,1H3,(H,41,44).

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

N-benzyl-4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfinamide has a molecular weight of 684.67 g/mol, XLogP of 7.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfinamide is sourced from PubChem (CID 172600077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).