trisodium;azane;(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile;1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylsulfonylpyrimidin-4-amine;hydride;methanolate;methyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidate;oxido formate;hydrochloride

C83H79ClF5N26Na3O10S2 — CID 159316758

About trisodium;azane;(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile;1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylsulfonylpyrimidin-4-amine;hydride;methanolate;methyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidate;oxido formate;hydrochloride

trisodium;azane;(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile;1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylsulfonylpyrimidin-4-amine;hydride;methanolate;methyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidate;oxido formate;hydrochloride (PubChem CID 159316758) has the molecular formula C83H79ClF5N26Na3O10S2 and a molecular weight of 1864.26 g/mol. Its IUPAC name is trisodium;azane;(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile;1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylsulfonylpyrimidin-4-amine;hydride;methanolate;methyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidate;oxido formate;hydrochloride.

Molecular Properties

• Compound Name: trisodium;azane;(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile;1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylsulfonylpyrimidin-4-amine;hydride;methanolate;methyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidate;oxido formate;hydrochloride
• PubChem CID: 159316758
• Molecular Formula: C83H79ClF5N26Na3O10S2
• Molecular Weight: 1864.26 g/mol
• Exact Mass: 1862.52
• IUPAC Name: trisodium;azane;(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile;1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylsulfonylpyrimidin-4-amine;hydride;methanolate;methyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidate;oxido formate;hydrochloride
• SMILES: CN(C)/C=C(\C#N)S(C)(=O)=O.CS(=O)(=O)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.C[O-].Cl.N.N#Cc1nn(Cc2ccccc2F)c2ncccc12.NC(=O)c1nn(Cc2ccccc2F)c2ncccc12.O=CO[O-].[H-].[H]/N=C(\N)c1nn(Cc2ccccc2F)c2ncccc12.[H]/N=C(\OC)c1nn(Cc2ccccc2F)c2ncccc12.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C18H15FN6O2S.C15H13FN4O.C14H12FN5.C14H11FN4O.C14H9FN4.C6H10N2O2S.CH2O3.CH3O.ClH.H3N.3Na.H/c1-28(26,27)14-9-22-17(23-16(14)20)15-12-6-4-8-21-18(12)25(24-15)10-11-5-2-3-7-13(11)19;1-21-14(17)13-11-6-4-8-18-15(11)20(19-13)9-10-5-2-3-7-12(10)16;15-11-6-2-1-4-9(11)8-20-14-10(5-3-7-18-14)12(19-20)13(16)17;15-11-6-2-1-4-9(11)8-19-14-10(5-3-7-17-14)12(18-19)13(16)20;15-12-6-2-1-4-10(12)9-19-14-11(5-3-7-17-14)13(8-16)18-19;1-8(2)5-6(4-7)11(3,9)10;2-1-4-3;1-2;;;;;;/h2-9H,10H2,1H3,(H2,20,22,23);2-8,17H,9H2,1H3;1-7H,8H2,(H3,16,17);1-7H,8H2,(H2,16,20);1-7H,9H2;5H,1-3H3;1,3H;1H3;1H;1H3;;;;/q;;;;;;;-1;;;3*+1;-1/p-1/b;17-14-;;;;6-5+
• InChIKey: PFUPEQRDYMIODY-AOSUMVDRSA-M
• XLogP: -0.16
• TPSA: 557.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1864.26
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;azane;(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile;1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylsulfonylpyrimidin-4-amine;hydride;methanolate;methyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidate;oxido formate;hydrochloride?

The IUPAC name of trisodium;azane;(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile;1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylsulfonylpyrimidin-4-amine;hydride;methanolate;methyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidate;oxido formate;hydrochloride (CID 159316758) is trisodium;azane;(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile;1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylsulfonylpyrimidin-4-amine;hydride;methanolate;methyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidate;oxido formate;hydrochloride.

What is the SMILES notation for trisodium;azane;(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile;1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylsulfonylpyrimidin-4-amine;hydride;methanolate;methyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidate;oxido formate;hydrochloride?

The canonical SMILES for trisodium;azane;(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile;1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylsulfonylpyrimidin-4-amine;hydride;methanolate;methyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidate;oxido formate;hydrochloride is CN(C)/C=C(\C#N)S(C)(=O)=O.CS(=O)(=O)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.C[O-].Cl.N.N#Cc1nn(Cc2ccccc2F)c2ncccc12.NC(=O)c1nn(Cc2ccccc2F)c2ncccc12.O=CO[O-].[H-].[H]/N=C(\N)c1nn(Cc2ccccc2F)c2ncccc12.[H]/N=C(\OC)c1nn(Cc2ccccc2F)c2ncccc12.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;azane;(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile;1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylsulfonylpyrimidin-4-amine;hydride;methanolate;methyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidate;oxido formate;hydrochloride?

The InChIKey is PFUPEQRDYMIODY-AOSUMVDRSA-M. The full InChI is InChI=1S/C18H15FN6O2S.C15H13FN4O.C14H12FN5.C14H11FN4O.C14H9FN4.C6H10N2O2S.CH2O3.CH3O.ClH.H3N.3Na.H/c1-28(26,27)14-9-22-17(23-16(14)20)15-12-6-4-8-21-18(12)25(24-15)10-11-5-2-3-7-13(11)19;1-21-14(17)13-11-6-4-8-18-15(11)20(19-13)9-10-5-2-3-7-12(10)16;15-11-6-2-1-4-9(11)8-20-14-10(5-3-7-18-14)12(19-20)13(16)17;15-11-6-2-1-4-9(11)8-19-14-10(5-3-7-17-14)12(18-19)13(16)20;15-12-6-2-1-4-10(12)9-19-14-11(5-3-7-17-14)13(8-16)18-19;1-8(2)5-6(4-7)11(3,9)10;2-1-4-3;1-2;;;;;;/h2-9H,10H2,1H3,(H2,20,22,23);2-8,17H,9H2,1H3;1-7H,8H2,(H3,16,17);1-7H,8H2,(H2,16,20);1-7H,9H2;5H,1-3H3;1,3H;1H3;1H;1H3;;;;/q;;;;;;;-1;;;3*+1;-1/p-1/b;17-14-;;;;6-5+;;;;;;;;.

What are the key properties of trisodium;azane;(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile;1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylsulfonylpyrimidin-4-amine;hydride;methanolate;methyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidate;oxido formate;hydrochloride?

trisodium;azane;(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile;1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylsulfonylpyrimidin-4-amine;hydride;methanolate;methyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidate;oxido formate;hydrochloride has a molecular weight of 1864.26 g/mol, XLogP of -0.16, 18 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;azane;(E)-3-(dimethylamino)-2-methylsulfonylprop-2-enenitrile;1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylsulfonylpyrimidin-4-amine;hydride;methanolate;methyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidate;oxido formate;hydrochloride is sourced from PubChem (CID 159316758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).