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

C85H75F3N13O7P — CID 162089786

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

4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile (PubChem CID 162089786) has the molecular formula C85H75F3N13O7P and a molecular weight of 1478.59 g/mol. Its IUPAC name is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile.

Molecular Properties

• Compound Name: 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
• PubChem CID: 162089786
• Molecular Formula: C85H75F3N13O7P
• Molecular Weight: 1478.59 g/mol
• Exact Mass: 1477.56
• IUPAC Name: 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
• SMILES: COc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccc1F.COc1cc(-n2c(C(C)(C)CC#N)c(-c3cnc(P(C)(C)=O)c(C)c3)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccc1F
• InChI: InChI=1S/C29H29FN5O2P.C28H23FN4O3.C28H23FN4O2/c1-17-11-19(15-32-28(17)38(5,6)36)26-21-14-23-18(16-33-34-23)12-24(21)35(27(26)29(2,3)9-10-31)20-7-8-22(30)25(13-20)37-4;1-28(2,10-11-30)26-25(16-4-6-17(7-5-16)27(34)35)20-14-22-18(15-31-32-22)12-23(20)33(26)19-8-9-21(29)24(13-19)36-3;1-16-12-20(8-9-22(16)29)33-24-13-19-15-31-32-23(19)14-21(24)25(26(33)28(2,3)10-11-30)17-4-6-18(7-5-17)27(34)35/h7-8,11-16H,9H2,1-6H3,(H,33,34);4-9,12-15H,10H2,1-3H3,(H,31,32)(H,34,35);4-9,12-15H,10H2,1-3H3,(H,31,32)(H,34,35)
• InChIKey: ZDLHBVDNQRJSIB-UHFFFAOYSA-N
• XLogP: 19.19
• TPSA: 295.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.59
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile?

The IUPAC name of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile (CID 162089786) is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-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-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile?

The canonical SMILES for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile is COc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccc1F.COc1cc(-n2c(C(C)(C)CC#N)c(-c3cnc(P(C)(C)=O)c(C)c3)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccc1F.

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

The InChIKey is ZDLHBVDNQRJSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN5O2P.C28H23FN4O3.C28H23FN4O2/c1-17-11-19(15-32-28(17)38(5,6)36)26-21-14-23-18(16-33-34-23)12-24(21)35(27(26)29(2,3)9-10-31)20-7-8-22(30)25(13-20)37-4;1-28(2,10-11-30)26-25(16-4-6-17(7-5-16)27(34)35)20-14-22-18(15-31-32-22)12-23(20)33(26)19-8-9-21(29)24(13-19)36-3;1-16-12-20(8-9-22(16)29)33-24-13-19-15-31-32-23(19)14-21(24)25(26(33)28(2,3)10-11-30)17-4-6-18(7-5-17)27(34)35/h7-8,11-16H,9H2,1-6H3,(H,33,34);4-9,12-15H,10H2,1-3H3,(H,31,32)(H,34,35);4-9,12-15H,10H2,1-3H3,(H,31,32)(H,34,35).

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

4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile has a molecular weight of 1478.59 g/mol, XLogP of 19.19, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile is sourced from PubChem (CID 162089786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).