3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-2,3,3-trideuteriopropanoic acid

C27H24FN3O4S — CID 146486361

About 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-2,3,3-trideuteriopropanoic acid

3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-2,3,3-trideuteriopropanoic acid (PubChem CID 146486361) has the molecular formula C27H24FN3O4S and a molecular weight of 508.59 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-2,3,3-trideuteriopropanoic acid.

Molecular Properties

• Compound Name: 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-2,3,3-trideuteriopropanoic acid
• PubChem CID: 146486361
• Molecular Formula: C27H24FN3O4S
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.17
• IUPAC Name: 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-2,3,3-trideuteriopropanoic acid
• SMILES: [2H]C(C(=O)O)C([2H])([2H])c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cnn(S(=O)(=O)c4ccccc4)c3cc12
• InChI: InChI=1S/C27H24FN3O4S/c1-17(2)27-22(12-13-26(32)33)23-15-24-18(14-25(23)30(27)20-10-8-19(28)9-11-20)16-29-31(24)36(34,35)21-6-4-3-5-7-21/h3-11,14-17H,12-13H2,1-2H3,(H,32,33)/i12D2,13D
• InChIKey: DEDWBAPCRNSBEJ-XWTKTBRUSA-N
• XLogP: 5.50
• TPSA: 94.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-2,3,3-trideuteriopropanoic acid?

The IUPAC name of 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-2,3,3-trideuteriopropanoic acid (CID 146486361) is 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-2,3,3-trideuteriopropanoic acid.

What is the SMILES notation for 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-2,3,3-trideuteriopropanoic acid?

The canonical SMILES for 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-2,3,3-trideuteriopropanoic acid is [2H]C(C(=O)O)C([2H])([2H])c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cnn(S(=O)(=O)c4ccccc4)c3cc12.

What is the InChIKey of 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-2,3,3-trideuteriopropanoic acid?

The InChIKey is DEDWBAPCRNSBEJ-XWTKTBRUSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-17(2)27-22(12-13-26(32)33)23-15-24-18(14-25(23)30(27)20-10-8-19(28)9-11-20)16-29-31(24)36(34,35)21-6-4-3-5-7-21/h3-11,14-17H,12-13H2,1-2H3,(H,32,33)/i12D2,13D.

What are the key properties of 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-2,3,3-trideuteriopropanoic acid?

3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-2,3,3-trideuteriopropanoic acid has a molecular weight of 508.59 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-2,3,3-trideuteriopropanoic acid is sourced from PubChem (CID 146486361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).