3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[5-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)

C86H83F2N13O8 — CID 158033028

About 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[5-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)

3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[5-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid) (PubChem CID 158033028) has the molecular formula C86H83F2N13O8 and a molecular weight of 1480.79 g/mol. Its IUPAC name is 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[5-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid).

Molecular Properties

• Compound Name: 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[5-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)
• PubChem CID: 158033028
• Molecular Formula: C86H83F2N13O8
• Molecular Weight: 1480.79 g/mol
• Exact Mass: 1479.75
• IUPAC Name: 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[5-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)
• SMILES: CC(C)(CC#N)c1c(CCC(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.[2H]c1c([2H])c([2H])c(-n2c(C(C)C)c(CCC(=O)O)c3cc4[nH]ncc4cc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-n2c(C(C)C)c(CCC(=O)O)c3cc4[nH]ncc4cc32)c([2H])c1[2H].[2H]c1n[nH]c2c([2H])c3c(CC([2H])([2H])C(=O)O)c(C([2H])(C)C)n(-c4ccc(F)cc4)c3c([2H])c12
• InChI: InChI=1S/C23H21FN4O2.C21H20FN3O2.2C21H21N3O2/c1-23(2,9-10-25)22-17(7-8-21(29)30)18-12-19-14(13-26-27-19)11-20(18)28(22)16-5-3-15(24)4-6-16;1-12(2)21-16(7-8-20(26)27)17-10-18-13(11-23-24-18)9-19(17)25(21)15-5-3-14(22)4-6-15;2*1-13(2)21-16(8-9-20(25)26)17-11-18-14(12-22-23-18)10-19(17)24(21)15-6-4-3-5-7-15/h3-6,11-13H,7-9H2,1-2H3,(H,26,27)(H,29,30);3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27);2*3-7,10-13H,8-9H2,1-2H3,(H,22,23)(H,25,26)/i;8D2,9D,10D,11D,12D;2*3D,4D,5D,6D,7D
• InChIKey: FHKJCAWTSULKFA-OGIJRNSDSA-N
• XLogP: 18.94
• TPSA: 307.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1480.79
LogP ≤ 5	18.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[5-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)?

The IUPAC name of 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[5-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid) (CID 158033028) is 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[5-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid).

What is the SMILES notation for 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[5-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)?

The canonical SMILES for 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[5-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid) is CC(C)(CC#N)c1c(CCC(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.[2H]c1c([2H])c([2H])c(-n2c(C(C)C)c(CCC(=O)O)c3cc4[nH]ncc4cc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-n2c(C(C)C)c(CCC(=O)O)c3cc4[nH]ncc4cc32)c([2H])c1[2H].[2H]c1n[nH]c2c([2H])c3c(CC([2H])([2H])C(=O)O)c(C([2H])(C)C)n(-c4ccc(F)cc4)c3c([2H])c12.

What is the InChIKey of 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[5-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)?

The InChIKey is FHKJCAWTSULKFA-OGIJRNSDSA-N. The full InChI is InChI=1S/C23H21FN4O2.C21H20FN3O2.2C21H21N3O2/c1-23(2,9-10-25)22-17(7-8-21(29)30)18-12-19-14(13-26-27-19)11-20(18)28(22)16-5-3-15(24)4-6-16;1-12(2)21-16(7-8-20(26)27)17-10-18-13(11-23-24-18)9-19(17)25(21)15-5-3-14(22)4-6-15;2*1-13(2)21-16(8-9-20(25)26)17-11-18-14(12-22-23-18)10-19(17)24(21)15-6-4-3-5-7-15/h3-6,11-13H,7-9H2,1-2H3,(H,26,27)(H,29,30);3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27);2*3-7,10-13H,8-9H2,1-2H3,(H,22,23)(H,25,26)/i;8D2,9D,10D,11D,12D;2*3D,4D,5D,6D,7D.

What are the key properties of 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[5-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)?

3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[5-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid) has a molecular weight of 1480.79 g/mol, XLogP of 18.94, 21 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[5-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid) is sourced from PubChem (CID 158033028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).