4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(oxolan-3-ylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2H-imidazol-2-yl]-2-methylpropanoic acid

C78H66F3N11O9S — CID 158217957

About 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(oxolan-3-ylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2H-imidazol-2-yl]-2-methylpropanoic acid

4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(oxolan-3-ylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2H-imidazol-2-yl]-2-methylpropanoic acid (PubChem CID 158217957) has the molecular formula C78H66F3N11O9S and a molecular weight of 1390.51 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(oxolan-3-ylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2H-imidazol-2-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(oxolan-3-ylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2H-imidazol-2-yl]-2-methylpropanoic acid
• PubChem CID: 158217957
• Molecular Formula: C78H66F3N11O9S
• Molecular Weight: 1390.51 g/mol
• Exact Mass: 1389.47
• IUPAC Name: 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(oxolan-3-ylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2H-imidazol-2-yl]-2-methylpropanoic acid
• SMILES: CC(C)c1c(C2=NC(C(C)(C)C(=O)O)N=C2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)CS(=O)(=O)C1.O=C(O)c1ccc(-c2c(CC3CCOC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
• InChI: InChI=1S/C27H22FN3O3.C26H20FN3O4S.C25H24FN5O2/c28-20-5-7-21(8-6-20)31-24-12-19-14-29-30-23(19)13-22(24)26(25(31)11-16-9-10-34-15-16)17-1-3-18(4-2-17)27(32)33;1-26(13-35(33,34)14-26)24-23(15-2-4-16(5-3-15)25(31)32)20-11-21-17(12-28-29-21)10-22(20)30(24)19-8-6-18(27)7-9-19;1-13(2)22-21(19-12-27-23(29-19)25(3,4)24(32)33)17-10-18-14(11-28-30-18)9-20(17)31(22)16-7-5-15(26)6-8-16/h1-8,12-14,16H,9-11,15H2,(H,29,30)(H,32,33);2-12H,13-14H2,1H3,(H,28,29)(H,31,32);5-13,23H,1-4H3,(H,28,30)(H,32,33)
• InChIKey: GCWVOPCPIPTNMX-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 280.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1390.51
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(oxolan-3-ylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2H-imidazol-2-yl]-2-methylpropanoic acid?

The IUPAC name of 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(oxolan-3-ylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2H-imidazol-2-yl]-2-methylpropanoic acid (CID 158217957) is 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(oxolan-3-ylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2H-imidazol-2-yl]-2-methylpropanoic acid.

What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(oxolan-3-ylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2H-imidazol-2-yl]-2-methylpropanoic acid?

The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(oxolan-3-ylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2H-imidazol-2-yl]-2-methylpropanoic acid is CC(C)c1c(C2=NC(C(C)(C)C(=O)O)N=C2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)CS(=O)(=O)C1.O=C(O)c1ccc(-c2c(CC3CCOC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.

What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(oxolan-3-ylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2H-imidazol-2-yl]-2-methylpropanoic acid?

The InChIKey is GCWVOPCPIPTNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3.C26H20FN3O4S.C25H24FN5O2/c28-20-5-7-21(8-6-20)31-24-12-19-14-29-30-23(19)13-22(24)26(25(31)11-16-9-10-34-15-16)17-1-3-18(4-2-17)27(32)33;1-26(13-35(33,34)14-26)24-23(15-2-4-16(5-3-15)25(31)32)20-11-21-17(12-28-29-21)10-22(20)30(24)19-8-6-18(27)7-9-19;1-13(2)22-21(19-12-27-23(29-19)25(3,4)24(32)33)17-10-18-14(11-28-30-18)9-20(17)31(22)16-7-5-15(26)6-8-16/h1-8,12-14,16H,9-11,15H2,(H,29,30)(H,32,33);2-12H,13-14H2,1H3,(H,28,29)(H,31,32);5-13,23H,1-4H3,(H,28,30)(H,32,33).

What are the key properties of 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(oxolan-3-ylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2H-imidazol-2-yl]-2-methylpropanoic acid?

4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(oxolan-3-ylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2H-imidazol-2-yl]-2-methylpropanoic acid has a molecular weight of 1390.51 g/mol, XLogP of 15.37, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-fluorophenyl)-6-(3-methyl-1,1-dioxothietan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(oxolan-3-ylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2H-imidazol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 158217957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).