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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-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
SMILESCC1(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
InChIInChI=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
InChIKeyOFNYBDOQKZLNCP-UHFFFAOYSA-N
MW1965.32 g/mol
LogP15.16
Rot. Bonds18
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).
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Sources
- PubChem CID 159979252 — identifiers, structure, computed properties (public domain)
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