4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate

C41H30F10N16O3 — CID 161219533

About 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate

4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 161219533) has the molecular formula C41H30F10N16O3 and a molecular weight of 984.78 g/mol. Its IUPAC name is 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

• Compound Name: 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate
• PubChem CID: 161219533
• Molecular Formula: C41H30F10N16O3
• Molecular Weight: 984.78 g/mol
• Exact Mass: 984.25
• IUPAC Name: 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate
• SMILES: CC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ncc(F)cc34)nc(N)c21.[C-]#[N+]C(C#N)C(C)(C(=O)OC)C(F)(F)F.[H]/N=C(\N)c1nn(Cc2ncccc2F)c2ncc(F)cc12
• InChI: InChI=1S/C20H13F5N8O.C13H10F2N6.C8H7F3N2O2/c1-19(20(23,24)25)12-14(26)29-16(30-15(12)31-18(19)34)13-9-5-8(21)6-28-17(9)33(32-13)7-11-10(22)3-2-4-27-11;14-7-4-8-11(12(16)17)20-21(13(8)19-5-7)6-10-9(15)2-1-3-18-10;1-7(6(14)15-3,8(9,10)11)5(4-12)13-2/h2-6H,7H2,1H3,(H3,26,29,30,31,34);1-5H,6H2,(H3,16,17);5H,1,3H3
• InChIKey: UXIBEGUOABQRNI-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 272.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.78
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate (CID 161219533) is 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate.

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

The canonical SMILES for 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate is CC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ncc(F)cc34)nc(N)c21.[C-]#[N+]C(C#N)C(C)(C(=O)OC)C(F)(F)F.[H]/N=C(\N)c1nn(Cc2ncccc2F)c2ncc(F)cc12.

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

The InChIKey is UXIBEGUOABQRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N8O.C13H10F2N6.C8H7F3N2O2/c1-19(20(23,24)25)12-14(26)29-16(30-15(12)31-18(19)34)13-9-5-8(21)6-28-17(9)33(32-13)7-11-10(22)3-2-4-27-11;14-7-4-8-11(12(16)17)20-21(13(8)19-5-7)6-10-9(15)2-1-3-18-10;1-7(6(14)15-3,8(9,10)11)5(4-12)13-2/h2-6H,7H2,1H3,(H3,26,29,30,31,34);1-5H,6H2,(H3,16,17);5H,1,3H3.

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

4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 984.78 g/mol, XLogP of 5.94, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methyl 2-[cyano(isocyano)methyl]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 161219533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).