5-(5-ethyl-3-pyridinyl)-3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine

C25H21FN6S — CID 145035328

About 5-(5-ethyl-3-pyridinyl)-3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine

5-(5-ethyl-3-pyridinyl)-3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145035328) has the molecular formula C25H21FN6S and a molecular weight of 456.55 g/mol. Its IUPAC name is 5-(5-ethyl-3-pyridinyl)-3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 5-(5-ethyl-3-pyridinyl)-3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 145035328
• Molecular Formula: C25H21FN6S
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.15
• IUPAC Name: 5-(5-ethyl-3-pyridinyl)-3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
• SMILES: C=C/C=C(/c1ccc(F)s1)c1nc(-c2n[nH]c3cnc(-c4cncc(CC)c4)cc23)[nH]c1C
• InChI: InChI=1S/C25H21FN6S/c1-4-6-17(21-7-8-22(26)33-21)23-14(3)29-25(30-23)24-18-10-19(28-13-20(18)31-32-24)16-9-15(5-2)11-27-12-16/h4,6-13H,1,5H2,2-3H3,(H,29,30)(H,31,32)/b17-6-
• InChIKey: VRLWVEZCMFMOST-FMQZQXMHSA-N
• XLogP: 6.10
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-3-pyridinyl)-3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 5-(5-ethyl-3-pyridinyl)-3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine (CID 145035328) is 5-(5-ethyl-3-pyridinyl)-3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 5-(5-ethyl-3-pyridinyl)-3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 5-(5-ethyl-3-pyridinyl)-3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine is C=C/C=C(/c1ccc(F)s1)c1nc(-c2n[nH]c3cnc(-c4cncc(CC)c4)cc23)[nH]c1C.

What is the InChIKey of 5-(5-ethyl-3-pyridinyl)-3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is VRLWVEZCMFMOST-FMQZQXMHSA-N. The full InChI is InChI=1S/C25H21FN6S/c1-4-6-17(21-7-8-22(26)33-21)23-14(3)29-25(30-23)24-18-10-19(28-13-20(18)31-32-24)16-9-15(5-2)11-27-12-16/h4,6-13H,1,5H2,2-3H3,(H,29,30)(H,31,32)/b17-6-.

What are the key properties of 5-(5-ethyl-3-pyridinyl)-3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine?

5-(5-ethyl-3-pyridinyl)-3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 456.55 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-ethyl-3-pyridinyl)-3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145035328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).