3-[6-[(5R)-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]-3-pyridinyl]-2,2-dimethylpropanoic acid

C27H25F5N8O3 — CID 129243278

About 3-[6-[(5R)-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]-3-pyridinyl]-2,2-dimethylpropanoic acid

3-[6-[(5R)-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]-3-pyridinyl]-2,2-dimethylpropanoic acid (PubChem CID 129243278) has the molecular formula C27H25F5N8O3 and a molecular weight of 604.54 g/mol. Its IUPAC name is 3-[6-[(5R)-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]-3-pyridinyl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[6-[(5R)-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]-3-pyridinyl]-2,2-dimethylpropanoic acid
• PubChem CID: 129243278
• Molecular Formula: C27H25F5N8O3
• Molecular Weight: 604.54 g/mol
• Exact Mass: 604.20
• IUPAC Name: 3-[6-[(5R)-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]-3-pyridinyl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(Cc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)nc1)C(=O)O
• InChI: InChI=1S/C27H25F5N8O3/c1-24(2,23(42)43)11-13-6-7-15(35-12-13)25(3)16-18(33)36-20(37-19(16)38-22(25)41)17-14-5-4-9-34-21(14)40(39-17)10-8-26(28,29)27(30,31)32/h4-7,9,12H,8,10-11H2,1-3H3,(H,42,43)(H3,33,36,37,38,41)/t25-/m0/s1
• InChIKey: XWICVKWPUBEKPA-VWLOTQADSA-N
• XLogP: 4.36
• TPSA: 161.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.54
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(5R)-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]-3-pyridinyl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[6-[(5R)-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]-3-pyridinyl]-2,2-dimethylpropanoic acid (CID 129243278) is 3-[6-[(5R)-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]-3-pyridinyl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[6-[(5R)-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]-3-pyridinyl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[6-[(5R)-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]-3-pyridinyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)nc1)C(=O)O.

What is the InChIKey of 3-[6-[(5R)-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]-3-pyridinyl]-2,2-dimethylpropanoic acid?

The InChIKey is XWICVKWPUBEKPA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25F5N8O3/c1-24(2,23(42)43)11-13-6-7-15(35-12-13)25(3)16-18(33)36-20(37-19(16)38-22(25)41)17-14-5-4-9-34-21(14)40(39-17)10-8-26(28,29)27(30,31)32/h4-7,9,12H,8,10-11H2,1-3H3,(H,42,43)(H3,33,36,37,38,41)/t25-/m0/s1.

What are the key properties of 3-[6-[(5R)-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]-3-pyridinyl]-2,2-dimethylpropanoic acid?

3-[6-[(5R)-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]-3-pyridinyl]-2,2-dimethylpropanoic acid has a molecular weight of 604.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(5R)-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]-3-pyridinyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129243278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).