4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate

C73H61F24IN26O5 — CID 159979252

About 4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate

4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate (PubChem CID 159979252) has the molecular formula C73H61F24IN26O5 and a molecular weight of 1965.32 g/mol. Its IUPAC name is 4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate
• PubChem CID: 159979252
• Molecular Formula: C73H61F24IN26O5
• Molecular Weight: 1965.32 g/mol
• Exact Mass: 1964.40
• IUPAC Name: 4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate
• SMILES: CC1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncc(F)cc34)nc(I)c21.CC1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncc(F)cc34)nc(N)c21.CC1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncc(F)cc34)ncc21.[C-]#[N+]C(C#N)C(C)(C)C(=O)OC.[H]/N=C(\N)c1nn(CCC(F)(F)C(F)(F)F)c2ncc(F)cc12
• InChI: InChI=1S/C18H13F6IN6O.C18H15F6N7O.C18H14F6N6O.C11H9F6N5.C8H10N2O2/c2*1-16(2)9-11(25)27-13(28-12(9)29-15(16)32)10-8-5-7(19)6-26-14(8)31(30-10)4-3-17(20,21)18(22,23)24;1-16(2)10-7-25-13(27-12(10)28-15(16)31)11-9-5-8(19)6-26-14(9)30(29-11)4-3-17(20,21)18(22,23)24;12-5-3-6-7(8(18)19)21-22(9(6)20-4-5)2-1-10(13,14)11(15,16)17;1-8(2,7(11)12-4)6(5-9)10-3/h5-6H,3-4H2,1-2H3,(H,27,28,29,32);5-6H,3-4H2,1-2H3,(H3,25,27,28,29,32);5-7H,3-4H2,1-2H3,(H,25,27,28,31);3-4H,1-2H2,(H3,18,19);6H,1-2,4H3
• InChIKey: OFNYBDOQKZLNCP-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 417.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1965.32
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate?

The IUPAC name of 4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate (CID 159979252) is 4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate.

What is the SMILES notation for 4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate?

The canonical SMILES for 4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate is CC1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncc(F)cc34)nc(I)c21.CC1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncc(F)cc34)nc(N)c21.CC1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncc(F)cc34)ncc21.[C-]#[N+]C(C#N)C(C)(C)C(=O)OC.[H]/N=C(\N)c1nn(CCC(F)(F)C(F)(F)F)c2ncc(F)cc12.

What is the InChIKey of 4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate?

The InChIKey is OFNYBDOQKZLNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6IN6O.C18H15F6N7O.C18H14F6N6O.C11H9F6N5.C8H10N2O2/c2*1-16(2)9-11(25)27-13(28-12(9)29-15(16)32)10-8-5-7(19)6-26-14(8)31(30-10)4-3-17(20,21)18(22,23)24;1-16(2)10-7-25-13(27-12(10)28-15(16)31)11-9-5-8(19)6-26-14(9)30(29-11)4-3-17(20,21)18(22,23)24;12-5-3-6-7(8(18)19)21-22(9(6)20-4-5)2-1-10(13,14)11(15,16)17;1-8(2,7(11)12-4)6(5-9)10-3/h5-6H,3-4H2,1-2H3,(H,27,28,29,32);5-6H,3-4H2,1-2H3,(H3,25,27,28,29,32);5-7H,3-4H2,1-2H3,(H,25,27,28,31);3-4H,1-2H2,(H3,18,19);6H,1-2,4H3.

What are the key properties of 4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate?

4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate has a molecular weight of 1965.32 g/mol, XLogP of 15.16, 18 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate is sourced from PubChem (CID 159979252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).