4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid

C28H24FN3O4 — CID 155285185

About 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid

4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid (PubChem CID 155285185) has the molecular formula C28H24FN3O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid.

Molecular Properties

• Compound Name: 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid
• PubChem CID: 155285185
• Molecular Formula: C28H24FN3O4
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.18
• IUPAC Name: 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid
• SMILES: CC(C)c1c(-c2ccc(C(=O)O)cc2OC2COC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C28H24FN3O4/c1-15(2)27-26(21-8-3-16(28(33)34)10-25(21)36-20-13-35-14-20)22-11-23-17(12-30-31-23)9-24(22)32(27)19-6-4-18(29)5-7-19/h3-12,15,20H,13-14H2,1-2H3,(H,30,31)(H,33,34)
• InChIKey: AAHJYQPWZCXZHQ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 89.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid (CID 155285185) is 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid.

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

The canonical SMILES for 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid is CC(C)c1c(-c2ccc(C(=O)O)cc2OC2COC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.

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

The InChIKey is AAHJYQPWZCXZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O4/c1-15(2)27-26(21-8-3-16(28(33)34)10-25(21)36-20-13-35-14-20)22-11-23-17(12-30-31-23)9-24(22)32(27)19-6-4-18(29)5-7-19/h3-12,15,20H,13-14H2,1-2H3,(H,30,31)(H,33,34).

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

4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid has a molecular weight of 485.52 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid is sourced from PubChem (CID 155285185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).