3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine

C26H23FN4S — CID 145246750

About 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine

3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145246750) has the molecular formula C26H23FN4S and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 145246750
• Molecular Formula: C26H23FN4S
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.16
• IUPAC Name: 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine
• SMILES: C=C/C=C\C(=C/C)c1cc2c(-c3cc(/C(=C\C=C)c4ccc(F)s4)c(C)[nH]3)n[nH]c2cn1
• InChI: InChI=1S/C26H23FN4S/c1-5-8-10-17(7-3)21-14-20-23(15-28-21)30-31-26(20)22-13-19(16(4)29-22)18(9-6-2)24-11-12-25(27)32-24/h5-15,29H,1-2H2,3-4H3,(H,30,31)/b10-8-,17-7+,18-9+
• InChIKey: QOFJHLVCZRKAJT-SMVRWQLZSA-N
• XLogP: 7.23
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine (CID 145246750) is 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine is C=C/C=C\C(=C/C)c1cc2c(-c3cc(/C(=C\C=C)c4ccc(F)s4)c(C)[nH]3)n[nH]c2cn1.

What is the InChIKey of 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is QOFJHLVCZRKAJT-SMVRWQLZSA-N. The full InChI is InChI=1S/C26H23FN4S/c1-5-8-10-17(7-3)21-14-20-23(15-28-21)30-31-26(20)22-13-19(16(4)29-22)18(9-6-2)24-11-12-25(27)32-24/h5-15,29H,1-2H2,3-4H3,(H,30,31)/b10-8-,17-7+,18-9+.

What are the key properties of 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine?

3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 442.56 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145246750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).