3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid

C25H24F5N9O3 — CID 129243168

About 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid

3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 129243168) has the molecular formula C25H24F5N9O3 and a molecular weight of 593.52 g/mol. Its IUPAC name is 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 129243168
• Molecular Formula: C25H24F5N9O3
• Molecular Weight: 593.52 g/mol
• Exact Mass: 593.19
• IUPAC Name: 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(Cn1cc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)cn1)C(=O)O
• InChI: InChI=1S/C25H24F5N9O3/c1-22(2,21(41)42)11-38-10-12(9-33-38)23(3)14-16(31)34-18(35-17(14)36-20(23)40)15-13-5-4-7-32-19(13)39(37-15)8-6-24(26,27)25(28,29)30/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,41,42)(H3,31,34,35,36,40)
• InChIKey: DJGKJOCEFZVESQ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 166.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid (CID 129243168) is 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid is CC(C)(Cn1cc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)cn1)C(=O)O.

What is the InChIKey of 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?

The InChIKey is DJGKJOCEFZVESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N9O3/c1-22(2,21(41)42)11-38-10-12(9-33-38)23(3)14-16(31)34-18(35-17(14)36-20(23)40)15-13-5-4-7-32-19(13)39(37-15)8-6-24(26,27)25(28,29)30/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,41,42)(H3,31,34,35,36,40).

What are the key properties of 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?

3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 593.52 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129243168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).