2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-amine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-4H-1,2,4-triazin-5-one;methyl 3,3,3-trifluoro-2-oxopropanoate

C₅₃H₃₈F₁₂N₁₈O₄ — CID 158164109

About 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-amine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-4H-1,2,4-triazin-5-one;methyl 3,3,3-trifluoro-2-oxopropanoate

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-amine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-4H-1,2,4-triazin-5-one;methyl 3,3,3-trifluoro-2-oxopropanoate (PubChem CID 158164109) has the molecular formula C₅₃H₃₈F₁₂N₁₈O₄ and a molecular weight of 1218.98 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-amine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-4H-1,2,4-triazin-5-one;methyl 3,3,3-trifluoro-2-oxopropanoate.

Molecular Properties

• Compound Name: 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-amine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-4H-1,2,4-triazin-5-one;methyl 3,3,3-trifluoro-2-oxopropanoate
• PubChem CID: 158164109
• Molecular Formula: C₅₃H₃₈F₁₂N₁₈O₄
• Molecular Weight: 1218.98 g/mol
• Exact Mass: 1218.31
• IUPAC Name: 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-amine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-4H-1,2,4-triazin-5-one;methyl 3,3,3-trifluoro-2-oxopropanoate
• SMILES: COC(=O)C(=O)C(F)(F)F.Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nnc1C(F)(F)F.O=c1[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)nnc1C(F)(F)F.[H]/N=C(\CN)c1nn(Cc2ccccc2F)c2ncccc12
• InChI: InChI=1S/C17H11F4N7.C17H10F4N6O.C15H14FN5.C4H3F3O3/c18-11-6-2-1-4-9(11)8-28-16-10(5-3-7-23-16)12(27-28)15-24-14(22)13(25-26-15)17(19,20)21;18-11-6-2-1-4-9(11)8-27-15-10(5-3-7-22-15)12(26-27)14-23-16(28)13(24-25-14)17(19,20)21;16-12-6-2-1-4-10(12)9-21-15-11(5-3-7-19-15)14(20-21)13(18)8-17;1-10-3(9)2(8)4(5,6)7/h1-7H,8H2,(H2,22,24,26);1-7H,8H2,(H,23,25,28);1-7,18H,8-9,17H2;1H3/b;;18-13+
• InChIKey: FWQCCICEIBOHKT-NCRSPBBGSA-N
• XLogP: 8.09
• TPSA: 308.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.98
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-amine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-4H-1,2,4-triazin-5-one;methyl 3,3,3-trifluoro-2-oxopropanoate?

The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-amine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-4H-1,2,4-triazin-5-one;methyl 3,3,3-trifluoro-2-oxopropanoate (CID 158164109) is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-amine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-4H-1,2,4-triazin-5-one;methyl 3,3,3-trifluoro-2-oxopropanoate.

What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-amine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-4H-1,2,4-triazin-5-one;methyl 3,3,3-trifluoro-2-oxopropanoate?

The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-amine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-4H-1,2,4-triazin-5-one;methyl 3,3,3-trifluoro-2-oxopropanoate is COC(=O)C(=O)C(F)(F)F.Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nnc1C(F)(F)F.O=c1[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)nnc1C(F)(F)F.[H]/N=C(\CN)c1nn(Cc2ccccc2F)c2ncccc12.

What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-amine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-4H-1,2,4-triazin-5-one;methyl 3,3,3-trifluoro-2-oxopropanoate?

The InChIKey is FWQCCICEIBOHKT-NCRSPBBGSA-N. The full InChI is InChI=1S/C17H11F4N7.C17H10F4N6O.C15H14FN5.C4H3F3O3/c18-11-6-2-1-4-9(11)8-28-16-10(5-3-7-23-16)12(27-28)15-24-14(22)13(25-26-15)17(19,20)21;18-11-6-2-1-4-9(11)8-27-15-10(5-3-7-22-15)12(26-27)14-23-16(28)13(24-25-14)17(19,20)21;16-12-6-2-1-4-10(12)9-21-15-11(5-3-7-19-15)14(20-21)13(18)8-17;1-10-3(9)2(8)4(5,6)7/h1-7H,8H2,(H2,22,24,26);1-7H,8H2,(H,23,25,28);1-7,18H,8-9,17H2;1H3/b;;18-13+;.

What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-amine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-4H-1,2,4-triazin-5-one;methyl 3,3,3-trifluoro-2-oxopropanoate?

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-amine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-4H-1,2,4-triazin-5-one;methyl 3,3,3-trifluoro-2-oxopropanoate has a molecular weight of 1218.98 g/mol, XLogP of 8.09, 11 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-amine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(trifluoromethyl)-4H-1,2,4-triazin-5-one;methyl 3,3,3-trifluoro-2-oxopropanoate is sourced from PubChem (CID 158164109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158164109 — identifiers, structure, computed properties (public domain)

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