1,1,1,3,3,3-hexafluoro-2-[[5-[7-[4-(3-methoxyanilino)sulfanylanilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]propan-2-ol

C33H26F6N6O2S — CID 172601043

About 1,1,1,3,3,3-hexafluoro-2-[[5-[7-[4-(3-methoxyanilino)sulfanylanilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[[5-[7-[4-(3-methoxyanilino)sulfanylanilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]propan-2-ol (PubChem CID 172601043) has the molecular formula C33H26F6N6O2S and a molecular weight of 684.67 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[5-[7-[4-(3-methoxyanilino)sulfanylanilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoro-2-[[5-[7-[4-(3-methoxyanilino)sulfanylanilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]propan-2-ol
• PubChem CID: 172601043
• Molecular Formula: C33H26F6N6O2S
• Molecular Weight: 684.67 g/mol
• Exact Mass: 684.17
• IUPAC Name: 1,1,1,3,3,3-hexafluoro-2-[[5-[7-[4-(3-methoxyanilino)sulfanylanilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]propan-2-ol
• SMILES: COc1cccc(NSc2ccc(Nc3cc4c(-c5ccc6c(cnn6CC(O)(C(F)(F)F)C(F)(F)F)c5C)nccc4cn3)cc2)c1
• InChI: InChI=1S/C33H26F6N6O2S/c1-19-25(10-11-28-27(19)17-42-45(28)18-31(46,32(34,35)36)33(37,38)39)30-26-15-29(41-16-20(26)12-13-40-30)43-21-6-8-24(9-7-21)48-44-22-4-3-5-23(14-22)47-2/h3-17,44,46H,18H2,1-2H3,(H,41,43)
• InChIKey: OZLBOUTYAFVSLH-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 97.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.67
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[5-[7-[4-(3-methoxyanilino)sulfanylanilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]propan-2-ol?

The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[5-[7-[4-(3-methoxyanilino)sulfanylanilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]propan-2-ol (CID 172601043) is 1,1,1,3,3,3-hexafluoro-2-[[5-[7-[4-(3-methoxyanilino)sulfanylanilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]propan-2-ol.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[5-[7-[4-(3-methoxyanilino)sulfanylanilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]propan-2-ol?

The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[5-[7-[4-(3-methoxyanilino)sulfanylanilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]propan-2-ol is COc1cccc(NSc2ccc(Nc3cc4c(-c5ccc6c(cnn6CC(O)(C(F)(F)F)C(F)(F)F)c5C)nccc4cn3)cc2)c1.

What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[5-[7-[4-(3-methoxyanilino)sulfanylanilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]propan-2-ol?

The InChIKey is OZLBOUTYAFVSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F6N6O2S/c1-19-25(10-11-28-27(19)17-42-45(28)18-31(46,32(34,35)36)33(37,38)39)30-26-15-29(41-16-20(26)12-13-40-30)43-21-6-8-24(9-7-21)48-44-22-4-3-5-23(14-22)47-2/h3-17,44,46H,18H2,1-2H3,(H,41,43).

What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[5-[7-[4-(3-methoxyanilino)sulfanylanilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]propan-2-ol?

1,1,1,3,3,3-hexafluoro-2-[[5-[7-[4-(3-methoxyanilino)sulfanylanilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]propan-2-ol has a molecular weight of 684.67 g/mol, XLogP of 8.68, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoro-2-[[5-[7-[4-(3-methoxyanilino)sulfanylanilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]propan-2-ol is sourced from PubChem (CID 172601043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).