2-[3-[2-fluoro-1-(methylideneamino)prop-1-enyl]-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[1-(4-methylphenyl)ethyl]acetamide

C23H26FN5O2 — CID 123464853

About 2-[3-[2-fluoro-1-(methylideneamino)prop-1-enyl]-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[1-(4-methylphenyl)ethyl]acetamide

2-[3-[2-fluoro-1-(methylideneamino)prop-1-enyl]-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[1-(4-methylphenyl)ethyl]acetamide (PubChem CID 123464853) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[3-[2-fluoro-1-(methylideneamino)prop-1-enyl]-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[1-(4-methylphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-fluoro-1-(methylideneamino)prop-1-enyl]-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[1-(4-methylphenyl)ethyl]acetamide
• PubChem CID: 123464853
• Molecular Formula: C23H26FN5O2
• Molecular Weight: 423.49 g/mol
• Exact Mass: 423.21
• IUPAC Name: 2-[3-[2-fluoro-1-(methylideneamino)prop-1-enyl]-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[1-(4-methylphenyl)ethyl]acetamide
• SMILES: C=NC(=C(C)F)c1nn(C)c2nc(OCC(=O)NC(C)c3ccc(C)cc3)cc(C)c12
• InChI: InChI=1S/C23H26FN5O2/c1-13-7-9-17(10-8-13)16(4)26-18(30)12-31-19-11-14(2)20-22(21(25-5)15(3)24)28-29(6)23(20)27-19/h7-11,16H,5,12H2,1-4,6H3,(H,26,30)
• InChIKey: TZQWXMAQJFKWCC-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.49
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-fluoro-1-(methylideneamino)prop-1-enyl]-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[1-(4-methylphenyl)ethyl]acetamide?

The IUPAC name of 2-[3-[2-fluoro-1-(methylideneamino)prop-1-enyl]-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[1-(4-methylphenyl)ethyl]acetamide (CID 123464853) is 2-[3-[2-fluoro-1-(methylideneamino)prop-1-enyl]-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[1-(4-methylphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[3-[2-fluoro-1-(methylideneamino)prop-1-enyl]-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[1-(4-methylphenyl)ethyl]acetamide?

The canonical SMILES for 2-[3-[2-fluoro-1-(methylideneamino)prop-1-enyl]-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[1-(4-methylphenyl)ethyl]acetamide is C=NC(=C(C)F)c1nn(C)c2nc(OCC(=O)NC(C)c3ccc(C)cc3)cc(C)c12.

What is the InChIKey of 2-[3-[2-fluoro-1-(methylideneamino)prop-1-enyl]-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[1-(4-methylphenyl)ethyl]acetamide?

The InChIKey is TZQWXMAQJFKWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-13-7-9-17(10-8-13)16(4)26-18(30)12-31-19-11-14(2)20-22(21(25-5)15(3)24)28-29(6)23(20)27-19/h7-11,16H,5,12H2,1-4,6H3,(H,26,30).

What are the key properties of 2-[3-[2-fluoro-1-(methylideneamino)prop-1-enyl]-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[1-(4-methylphenyl)ethyl]acetamide?

2-[3-[2-fluoro-1-(methylideneamino)prop-1-enyl]-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[1-(4-methylphenyl)ethyl]acetamide has a molecular weight of 423.49 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-fluoro-1-(methylideneamino)prop-1-enyl]-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[1-(4-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 123464853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).