dimethyl 2,2-dimethyl-3-oxobutanedioate;7,7-dimethyl-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine;methyl 2-methyl-2-[5-oxo-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4H-1,2,4-triazin-6-yl]propanoate;1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide

C66H65F20N23O9 — CID 157402563

About dimethyl 2,2-dimethyl-3-oxobutanedioate;7,7-dimethyl-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine;methyl 2-methyl-2-[5-oxo-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4H-1,2,4-triazin-6-yl]propanoate;1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide

dimethyl 2,2-dimethyl-3-oxobutanedioate;7,7-dimethyl-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine;methyl 2-methyl-2-[5-oxo-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4H-1,2,4-triazin-6-yl]propanoate;1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide (PubChem CID 157402563) has the molecular formula C66H65F20N23O9 and a molecular weight of 1704.36 g/mol. Its IUPAC name is dimethyl 2,2-dimethyl-3-oxobutanedioate;7,7-dimethyl-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine;methyl 2-methyl-2-[5-oxo-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4H-1,2,4-triazin-6-yl]propanoate;1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: dimethyl 2,2-dimethyl-3-oxobutanedioate;7,7-dimethyl-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine;methyl 2-methyl-2-[5-oxo-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4H-1,2,4-triazin-6-yl]propanoate;1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide
• PubChem CID: 157402563
• Molecular Formula: C66H65F20N23O9
• Molecular Weight: 1704.36 g/mol
• Exact Mass: 1703.50
• IUPAC Name: dimethyl 2,2-dimethyl-3-oxobutanedioate;7,7-dimethyl-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine;methyl 2-methyl-2-[5-oxo-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4H-1,2,4-triazin-6-yl]propanoate;1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide
• SMILES: CC1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nnc21.COC(=O)C(=O)C(C)(C)C(=O)OC.COC(=O)C(C)(C)c1nnc(-c2nn(CCC(F)(F)C(F)(F)F)c3ncccc23)[nH]c1=O.[H]/N=C(\CN)c1nn(CCC(F)(F)C(F)(F)F)c2ncccc12.[H]/N=C(\N)c1nn(CCC(F)(F)C(F)(F)F)c2ncccc12
• InChI: InChI=1S/C18H17F5N6O3.C17H14F5N7O.C12H12F5N5.C11H10F5N5.C8H12O5/c1-16(2,15(31)32-3)11-14(30)25-12(27-26-11)10-9-5-4-7-24-13(9)29(28-10)8-6-17(19,20)18(21,22)23;1-15(2)10-12(25-14(15)30)24-11(27-26-10)9-8-4-3-6-23-13(8)29(28-9)7-5-16(18,19)17(20,21)22;13-11(14,12(15,16)17)3-5-22-10-7(2-1-4-20-10)9(21-22)8(19)6-18;12-10(13,11(14,15)16)3-5-21-9-6(2-1-4-19-9)7(20-21)8(17)18;1-8(2,7(11)13-4)5(9)6(10)12-3/h4-5,7H,6,8H2,1-3H3,(H,25,27,30);3-4,6H,5,7H2,1-2H3,(H,24,25,27,30);1-2,4,19H,3,5-6,18H2;1-2,4H,3,5H2,(H3,17,18);1-4H3/b;;19-8+
• InChIKey: BNIMDMAFNVPOFH-SGEWEDSDSA-N
• XLogP: 10.29
• TPSA: 444.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1704.36
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-dimethyl-3-oxobutanedioate;7,7-dimethyl-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine;methyl 2-methyl-2-[5-oxo-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4H-1,2,4-triazin-6-yl]propanoate;1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide?

The IUPAC name of dimethyl 2,2-dimethyl-3-oxobutanedioate;7,7-dimethyl-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine;methyl 2-methyl-2-[5-oxo-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4H-1,2,4-triazin-6-yl]propanoate;1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide (CID 157402563) is dimethyl 2,2-dimethyl-3-oxobutanedioate;7,7-dimethyl-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine;methyl 2-methyl-2-[5-oxo-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4H-1,2,4-triazin-6-yl]propanoate;1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide.

What is the SMILES notation for dimethyl 2,2-dimethyl-3-oxobutanedioate;7,7-dimethyl-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine;methyl 2-methyl-2-[5-oxo-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4H-1,2,4-triazin-6-yl]propanoate;1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide?

The canonical SMILES for dimethyl 2,2-dimethyl-3-oxobutanedioate;7,7-dimethyl-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine;methyl 2-methyl-2-[5-oxo-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4H-1,2,4-triazin-6-yl]propanoate;1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide is CC1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nnc21.COC(=O)C(=O)C(C)(C)C(=O)OC.COC(=O)C(C)(C)c1nnc(-c2nn(CCC(F)(F)C(F)(F)F)c3ncccc23)[nH]c1=O.[H]/N=C(\CN)c1nn(CCC(F)(F)C(F)(F)F)c2ncccc12.[H]/N=C(\N)c1nn(CCC(F)(F)C(F)(F)F)c2ncccc12.

What is the InChIKey of dimethyl 2,2-dimethyl-3-oxobutanedioate;7,7-dimethyl-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine;methyl 2-methyl-2-[5-oxo-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4H-1,2,4-triazin-6-yl]propanoate;1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide?

The InChIKey is BNIMDMAFNVPOFH-SGEWEDSDSA-N. The full InChI is InChI=1S/C18H17F5N6O3.C17H14F5N7O.C12H12F5N5.C11H10F5N5.C8H12O5/c1-16(2,15(31)32-3)11-14(30)25-12(27-26-11)10-9-5-4-7-24-13(9)29(28-10)8-6-17(19,20)18(21,22)23;1-15(2)10-12(25-14(15)30)24-11(27-26-10)9-8-4-3-6-23-13(8)29(28-9)7-5-16(18,19)17(20,21)22;13-11(14,12(15,16)17)3-5-22-10-7(2-1-4-20-10)9(21-22)8(19)6-18;12-10(13,11(14,15)16)3-5-21-9-6(2-1-4-19-9)7(20-21)8(17)18;1-8(2,7(11)13-4)5(9)6(10)12-3/h4-5,7H,6,8H2,1-3H3,(H,25,27,30);3-4,6H,5,7H2,1-2H3,(H,24,25,27,30);1-2,4,19H,3,5-6,18H2;1-2,4H,3,5H2,(H3,17,18);1-4H3/b;;19-8+;;.

What are the key properties of dimethyl 2,2-dimethyl-3-oxobutanedioate;7,7-dimethyl-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine;methyl 2-methyl-2-[5-oxo-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4H-1,2,4-triazin-6-yl]propanoate;1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide?

dimethyl 2,2-dimethyl-3-oxobutanedioate;7,7-dimethyl-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine;methyl 2-methyl-2-[5-oxo-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4H-1,2,4-triazin-6-yl]propanoate;1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide has a molecular weight of 1704.36 g/mol, XLogP of 10.29, 22 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2,2-dimethyl-3-oxobutanedioate;7,7-dimethyl-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine;methyl 2-methyl-2-[5-oxo-3-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4H-1,2,4-triazin-6-yl]propanoate;1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide is sourced from PubChem (CID 157402563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).