4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C70H49F6N9O6Si — CID 160883531

About 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 160883531) has the molecular formula C70H49F6N9O6Si and a molecular weight of 1254.29 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
• PubChem CID: 160883531
• Molecular Formula: C70H49F6N9O6Si
• Molecular Weight: 1254.29 g/mol
• Exact Mass: 1253.35
• IUPAC Name: 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
• SMILES: C[Si](C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.O=C(O)c1ccc(-c2c(C(F)(F)F)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.O=C(O)c1ccc(-c2cn(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
• InChI: InChI=1S/C25H22FN3O2Si.C23H13F4N3O2.C22H14FN3O2/c1-32(2,3)24-23(15-4-6-16(7-5-15)25(30)31)20-13-21-17(14-27-28-21)12-22(20)29(24)19-10-8-18(26)9-11-19;24-15-5-7-16(8-6-15)30-19-9-14-11-28-29-18(14)10-17(19)20(21(30)23(25,26)27)12-1-3-13(4-2-12)22(31)32;23-16-5-7-17(8-6-16)26-12-19(13-1-3-14(4-2-13)22(27)28)18-10-20-15(9-21(18)26)11-24-25-20/h4-14H,1-3H3,(H,27,28)(H,30,31);1-11H,(H,28,29)(H,31,32);1-12H,(H,24,25)(H,27,28)
• InChIKey: SNIKODDHSCOUIS-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 212.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.29
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

The IUPAC name of 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 160883531) is 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

What is the SMILES notation for 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

The canonical SMILES for 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is C[Si](C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.O=C(O)c1ccc(-c2c(C(F)(F)F)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.O=C(O)c1ccc(-c2cn(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.

What is the InChIKey of 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

The InChIKey is SNIKODDHSCOUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2Si.C23H13F4N3O2.C22H14FN3O2/c1-32(2,3)24-23(15-4-6-16(7-5-15)25(30)31)20-13-21-17(14-27-28-21)12-22(20)29(24)19-10-8-18(26)9-11-19;24-15-5-7-16(8-6-15)30-19-9-14-11-28-29-18(14)10-17(19)20(21(30)23(25,26)27)12-1-3-13(4-2-12)22(31)32;23-16-5-7-17(8-6-16)26-12-19(13-1-3-14(4-2-13)22(27)28)18-10-20-15(9-21(18)26)11-24-25-20/h4-14H,1-3H3,(H,27,28)(H,30,31);1-11H,(H,28,29)(H,31,32);1-12H,(H,24,25)(H,27,28).

What are the key properties of 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 1254.29 g/mol, XLogP of 16.60, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 160883531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).