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

C78H69F8N23O9 — CID 158391374

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

1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;dimethyl 2,2-dimethyl-3-oxobutanedioate;methyl 2-[3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate (PubChem CID 158391374) has the molecular formula C78H69F8N23O9 and a molecular weight of 1624.55 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;dimethyl 2,2-dimethyl-3-oxobutanedioate;methyl 2-[3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: 1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;dimethyl 2,2-dimethyl-3-oxobutanedioate;methyl 2-[3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate
• PubChem CID: 158391374
• Molecular Formula: C78H69F8N23O9
• Molecular Weight: 1624.55 g/mol
• Exact Mass: 1623.55
• IUPAC Name: 1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;dimethyl 2,2-dimethyl-3-oxobutanedioate;methyl 2-[3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate
• SMILES: CC1(C)C(=O)Nc2nc(-c3nn(Cc4cccc(F)c4F)c4ncccc34)nnc21.COC(=O)C(=O)C(C)(C)C(=O)OC.COC(=O)C(C)(C)c1nnc(-c2nn(Cc3cccc(F)c3F)c3ncccc23)[nH]c1=O.[H]/N=C(\CN)c1nn(Cc2cccc(F)c2F)c2ncccc12.[H]/N=C(\N)c1nn(Cc2cccc(F)c2F)c2ncccc12
• InChI: InChI=1S/C21H18F2N6O3.C20H15F2N7O.C15H13F2N5.C14H11F2N5.C8H12O5/c1-21(2,20(31)32-3)16-19(30)25-17(27-26-16)15-12-7-5-9-24-18(12)29(28-15)10-11-6-4-8-13(22)14(11)23;1-20(2)15-17(25-19(20)30)24-16(27-26-15)14-11-6-4-8-23-18(11)29(28-14)9-10-5-3-7-12(21)13(10)22;16-11-5-1-3-9(13(11)17)8-22-15-10(4-2-6-20-15)14(21-22)12(19)7-18;15-10-5-1-3-8(11(10)16)7-21-14-9(4-2-6-19-14)12(20-21)13(17)18;1-8(2,7(11)13-4)5(9)6(10)12-3/h4-9H,10H2,1-3H3,(H,25,27,30);3-8H,9H2,1-2H3,(H,24,25,27,30);1-6,19H,7-8,18H2;1-6H,7H2,(H3,17,18);1-4H3/b;;19-12+
• InChIKey: GWZUJUHHEGPHPI-FGLMPCAFSA-N
• XLogP: 9.25
• TPSA: 444.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1624.55
LogP ≤ 5	9.25
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 1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;dimethyl 2,2-dimethyl-3-oxobutanedioate;methyl 2-[3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate?

The IUPAC name of 1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;dimethyl 2,2-dimethyl-3-oxobutanedioate;methyl 2-[3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate (CID 158391374) is 1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;dimethyl 2,2-dimethyl-3-oxobutanedioate;methyl 2-[3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate.

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

The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;dimethyl 2,2-dimethyl-3-oxobutanedioate;methyl 2-[3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate is CC1(C)C(=O)Nc2nc(-c3nn(Cc4cccc(F)c4F)c4ncccc34)nnc21.COC(=O)C(=O)C(C)(C)C(=O)OC.COC(=O)C(C)(C)c1nnc(-c2nn(Cc3cccc(F)c3F)c3ncccc23)[nH]c1=O.[H]/N=C(\CN)c1nn(Cc2cccc(F)c2F)c2ncccc12.[H]/N=C(\N)c1nn(Cc2cccc(F)c2F)c2ncccc12.

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

The InChIKey is GWZUJUHHEGPHPI-FGLMPCAFSA-N. The full InChI is InChI=1S/C21H18F2N6O3.C20H15F2N7O.C15H13F2N5.C14H11F2N5.C8H12O5/c1-21(2,20(31)32-3)16-19(30)25-17(27-26-16)15-12-7-5-9-24-18(12)29(28-15)10-11-6-4-8-13(22)14(11)23;1-20(2)15-17(25-19(20)30)24-16(27-26-15)14-11-6-4-8-23-18(11)29(28-14)9-10-5-3-7-12(21)13(10)22;16-11-5-1-3-9(13(11)17)8-22-15-10(4-2-6-20-15)14(21-22)12(19)7-18;15-10-5-1-3-8(11(10)16)7-21-14-9(4-2-6-19-14)12(20-21)13(17)18;1-8(2,7(11)13-4)5(9)6(10)12-3/h4-9H,10H2,1-3H3,(H,25,27,30);3-8H,9H2,1-2H3,(H,24,25,27,30);1-6,19H,7-8,18H2;1-6H,7H2,(H3,17,18);1-4H3/b;;19-12+;;.

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

1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;dimethyl 2,2-dimethyl-3-oxobutanedioate;methyl 2-[3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate has a molecular weight of 1624.55 g/mol, XLogP of 9.25, 18 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;dimethyl 2,2-dimethyl-3-oxobutanedioate;methyl 2-[3-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate is sourced from PubChem (CID 158391374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).