4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2,6-difluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-methylphenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C85H71F3N12O6 — CID 158995943

About 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2,6-difluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-methylphenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2,6-difluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-methylphenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 158995943) has the molecular formula C85H71F3N12O6 and a molecular weight of 1413.57 g/mol. Its IUPAC name is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2,6-difluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-methylphenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2,6-difluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-methylphenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
• PubChem CID: 158995943
• Molecular Formula: C85H71F3N12O6
• Molecular Weight: 1413.57 g/mol
• Exact Mass: 1412.56
• IUPAC Name: 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2,6-difluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-methylphenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
• SMILES: CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1Cc1c(F)cccc1F.CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1Cc1ccccc1F.Cc1ccccc1Cn1c(C(C)(C)CC#N)c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc21
• InChI: InChI=1S/C29H26N4O2.C28H22F2N4O2.C28H23FN4O2/c1-18-6-4-5-7-21(18)17-33-25-14-22-16-31-32-24(22)15-23(25)26(27(33)29(2,3)12-13-30)19-8-10-20(11-9-19)28(34)35;1-28(2,10-11-31)26-25(16-6-8-17(9-7-16)27(35)36)19-13-23-18(14-32-33-23)12-24(19)34(26)15-20-21(29)4-3-5-22(20)30;1-28(2,11-12-30)26-25(17-7-9-18(10-8-17)27(34)35)21-14-23-20(15-31-32-23)13-24(21)33(26)16-19-5-3-4-6-22(19)29/h4-11,14-16H,12,17H2,1-3H3,(H,31,32)(H,34,35);3-9,12-14H,10,15H2,1-2H3,(H,32,33)(H,35,36);3-10,13-15H,11,16H2,1-2H3,(H,31,32)(H,34,35)
• InChIKey: JQSXIPCUBPPICZ-UHFFFAOYSA-N
• XLogP: 19.09
• TPSA: 284.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1413.57
LogP ≤ 5	19.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2,6-difluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-methylphenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 158995943) is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2,6-difluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-methylphenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

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

The canonical SMILES for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2,6-difluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-methylphenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1Cc1c(F)cccc1F.CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1Cc1ccccc1F.Cc1ccccc1Cn1c(C(C)(C)CC#N)c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc21.

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

The InChIKey is JQSXIPCUBPPICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2.C28H22F2N4O2.C28H23FN4O2/c1-18-6-4-5-7-21(18)17-33-25-14-22-16-31-32-24(22)15-23(25)26(27(33)29(2,3)12-13-30)19-8-10-20(11-9-19)28(34)35;1-28(2,10-11-31)26-25(16-6-8-17(9-7-16)27(35)36)19-13-23-18(14-32-33-23)12-24(19)34(26)15-20-21(29)4-3-5-22(20)30;1-28(2,11-12-30)26-25(17-7-9-18(10-8-17)27(34)35)21-14-23-20(15-31-32-23)13-24(21)33(26)16-19-5-3-4-6-22(19)29/h4-11,14-16H,12,17H2,1-3H3,(H,31,32)(H,34,35);3-9,12-14H,10,15H2,1-2H3,(H,32,33)(H,35,36);3-10,13-15H,11,16H2,1-2H3,(H,31,32)(H,34,35).

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

4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2,6-difluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-methylphenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 1413.57 g/mol, XLogP of 19.09, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2,6-difluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-methylphenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 158995943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).