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

C77H59F5N10O9S — CID 158118969

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

4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 158118969) has the molecular formula C77H59F5N10O9S and a molecular weight of 1395.44 g/mol. Its IUPAC name is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
• PubChem CID: 158118969
• Molecular Formula: C77H59F5N10O9S
• Molecular Weight: 1395.44 g/mol
• Exact Mass: 1394.41
• IUPAC Name: 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
• SMILES: CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC(C)(COC(F)F)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CS(=O)(=O)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C27H22F3N3O3.C27H21FN4O2.C23H16FN3O4S/c1-27(2,14-36-26(29)30)24-23(15-3-5-16(6-4-15)25(34)35)20-12-21-17(13-31-32-21)11-22(20)33(24)19-9-7-18(28)8-10-19;1-27(2,11-12-29)25-24(16-3-5-17(6-4-16)26(33)34)21-14-22-18(15-30-31-22)13-23(21)32(25)20-9-7-19(28)8-10-20;1-32(30,31)22-21(13-2-4-14(5-3-13)23(28)29)18-11-19-15(12-25-26-19)10-20(18)27(22)17-8-6-16(24)7-9-17/h3-13,26H,14H2,1-2H3,(H,31,32)(H,34,35);3-10,13-15H,11H2,1-2H3,(H,30,31)(H,33,34);2-12H,1H3,(H,25,26)(H,28,29)
• InChIKey: FRJGWHKRJRPOGQ-UHFFFAOYSA-N
• XLogP: 17.14
• TPSA: 279.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1395.44
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 158118969) is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-methylsulfonyl-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-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

The canonical SMILES for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC(C)(COC(F)F)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CS(=O)(=O)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.

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

The InChIKey is FRJGWHKRJRPOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O3.C27H21FN4O2.C23H16FN3O4S/c1-27(2,14-36-26(29)30)24-23(15-3-5-16(6-4-15)25(34)35)20-12-21-17(13-31-32-21)11-22(20)33(24)19-9-7-18(28)8-10-19;1-27(2,11-12-29)25-24(16-3-5-17(6-4-16)26(33)34)21-14-22-18(15-30-31-22)13-23(21)32(25)20-9-7-19(28)8-10-20;1-32(30,31)22-21(13-2-4-14(5-3-13)23(28)29)18-11-19-15(12-25-26-19)10-20(18)27(22)17-8-6-16(24)7-9-17/h3-13,26H,14H2,1-2H3,(H,31,32)(H,34,35);3-10,13-15H,11H2,1-2H3,(H,30,31)(H,33,34);2-12H,1H3,(H,25,26)(H,28,29).

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

4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 1395.44 g/mol, XLogP of 17.14, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 158118969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).