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

C27H25FN4S — CID 145245529

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

3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 145245529) has the molecular formula C27H25FN4S and a molecular weight of 456.59 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)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]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)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 145245529
• Molecular Formula: C27H25FN4S
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.18
• IUPAC Name: 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: C=C/C=C(/c1ccc(F)s1)c1cc(-c2[nH]nc3ncc(C(/C=C(/C)C=C)=C/C)cc23)[nH]c1C
• InChI: InChI=1S/C27H25FN4S/c1-6-9-20(24-10-11-25(28)33-24)21-14-23(30-17(21)5)26-22-13-19(15-29-27(22)32-31-26)18(8-3)12-16(4)7-2/h6-15,30H,1-2H2,3-5H3,(H,29,31,32)/b16-12-,18-8+,20-9+
• InChIKey: MRXOYVOONIPZJO-JJCKIWFRSA-N
• XLogP: 7.62
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	7.62
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)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]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)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine (CID 145245529) is 3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]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)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]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)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine is C=C/C=C(/c1ccc(F)s1)c1cc(-c2[nH]nc3ncc(C(/C=C(/C)C=C)=C/C)cc23)[nH]c1C.

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)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is MRXOYVOONIPZJO-JJCKIWFRSA-N. The full InChI is InChI=1S/C27H25FN4S/c1-6-9-20(24-10-11-25(28)33-24)21-14-23(30-17(21)5)26-22-13-19(15-29-27(22)32-31-26)18(8-3)12-16(4)7-2/h6-15,30H,1-2H2,3-5H3,(H,29,31,32)/b16-12-,18-8+,20-9+.

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)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine?

3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 456.59 g/mol, XLogP of 7.62, 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)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 145245529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).