1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine

C25H31F6N3O2Si — CID 140900794

About 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine

1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine (PubChem CID 140900794) has the molecular formula C25H31F6N3O2Si and a molecular weight of 547.62 g/mol. Its IUPAC name is 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine.

Molecular Properties

• Compound Name: 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine
• PubChem CID: 140900794
• Molecular Formula: C25H31F6N3O2Si
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.21
• IUPAC Name: 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine
• SMILES: CC(C)(C)[Si](C)(C)OCCCn1nc(N)c2ccc(-c3cccc(F)c3OCC(F)(F)C(F)(F)F)cc21
• InChI: InChI=1S/C25H31F6N3O2Si/c1-23(2,3)37(4,5)36-13-7-12-34-20-14-16(10-11-18(20)22(32)33-34)17-8-6-9-19(26)21(17)35-15-24(27,28)25(29,30)31/h6,8-11,14H,7,12-13,15H2,1-5H3,(H2,32,33)
• InChIKey: YKNQZUDUUUUMNK-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine?

The IUPAC name of 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine (CID 140900794) is 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine.

What is the SMILES notation for 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine?

The canonical SMILES for 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine is CC(C)(C)[Si](C)(C)OCCCn1nc(N)c2ccc(-c3cccc(F)c3OCC(F)(F)C(F)(F)F)cc21.

What is the InChIKey of 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine?

The InChIKey is YKNQZUDUUUUMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F6N3O2Si/c1-23(2,3)37(4,5)36-13-7-12-34-20-14-16(10-11-18(20)22(32)33-34)17-8-6-9-19(26)21(17)35-15-24(27,28)25(29,30)31/h6,8-11,14H,7,12-13,15H2,1-5H3,(H2,32,33).

What are the key properties of 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine?

1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine has a molecular weight of 547.62 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine is sourced from PubChem (CID 140900794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).