4-[6-(1-cyano-2-methylpropan-2-yl)-5-(cyclohexylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-cyclohexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile

C84H87FN13O5P — CID 157216919

About 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(cyclohexylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-cyclohexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile

4-[6-(1-cyano-2-methylpropan-2-yl)-5-(cyclohexylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-cyclohexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile (PubChem CID 157216919) has the molecular formula C84H87FN13O5P and a molecular weight of 1408.68 g/mol. Its IUPAC name is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(cyclohexylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-cyclohexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile.

Molecular Properties

• Compound Name: 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(cyclohexylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-cyclohexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
• PubChem CID: 157216919
• Molecular Formula: C84H87FN13O5P
• Molecular Weight: 1408.68 g/mol
• Exact Mass: 1407.67
• IUPAC Name: 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(cyclohexylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-cyclohexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
• SMILES: CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1C1CCCCC1.CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1CC1CCCCC1.Cc1cc(-c2c(C(C)(C)CC#N)n(Cc3ccccc3F)c3cc4cn[nH]c4cc23)cnc1P(C)(C)=O
• InChI: InChI=1S/C29H29FN5OP.C28H30N4O2.C27H28N4O2/c1-18-12-21(15-32-28(18)37(4,5)36)26-22-14-24-20(16-33-34-24)13-25(22)35(27(26)29(2,3)10-11-31)17-19-8-6-7-9-23(19)30;1-28(2,12-13-29)26-25(19-8-10-20(11-9-19)27(33)34)22-15-23-21(16-30-31-23)14-24(22)32(26)17-18-6-4-3-5-7-18;1-27(2,12-13-28)25-24(17-8-10-18(11-9-17)26(32)33)21-15-22-19(16-29-30-22)14-23(21)31(25)20-6-4-3-5-7-20/h6-9,12-16H,10,17H2,1-5H3,(H,33,34);8-11,14-16,18H,3-7,12,17H2,1-2H3,(H,30,31)(H,33,34);8-11,14-16,20H,3-7,12H2,1-2H3,(H,29,30)(H,32,33)
• InChIKey: ASNJPTIPAZKGFF-UHFFFAOYSA-N
• XLogP: 19.75
• TPSA: 276.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.68
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(cyclohexylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-cyclohexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile (CID 157216919) is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(cyclohexylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-cyclohexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile.

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

The canonical SMILES for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(cyclohexylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-cyclohexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile is CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1C1CCCCC1.CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1CC1CCCCC1.Cc1cc(-c2c(C(C)(C)CC#N)n(Cc3ccccc3F)c3cc4cn[nH]c4cc23)cnc1P(C)(C)=O.

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

The InChIKey is ASNJPTIPAZKGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN5OP.C28H30N4O2.C27H28N4O2/c1-18-12-21(15-32-28(18)37(4,5)36)26-22-14-24-20(16-33-34-24)13-25(22)35(27(26)29(2,3)10-11-31)17-19-8-6-7-9-23(19)30;1-28(2,12-13-29)26-25(19-8-10-20(11-9-19)27(33)34)22-15-23-21(16-30-31-23)14-24(22)32(26)17-18-6-4-3-5-7-18;1-27(2,12-13-28)25-24(17-8-10-18(11-9-17)26(32)33)21-15-22-19(16-29-30-22)14-23(21)31(25)20-6-4-3-5-7-20/h6-9,12-16H,10,17H2,1-5H3,(H,33,34);8-11,14-16,18H,3-7,12,17H2,1-2H3,(H,30,31)(H,33,34);8-11,14-16,20H,3-7,12H2,1-2H3,(H,29,30)(H,32,33).

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

4-[6-(1-cyano-2-methylpropan-2-yl)-5-(cyclohexylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-cyclohexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile has a molecular weight of 1408.68 g/mol, XLogP of 19.75, 17 rotatable bonds, 5 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-(cyclohexylmethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-cyclohexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile is sourced from PubChem (CID 157216919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).