5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine

C34H35F2N5S — CID 145251807

About 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine

5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine (PubChem CID 145251807) has the molecular formula C34H35F2N5S and a molecular weight of 583.75 g/mol. Its IUPAC name is 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 145251807
• Molecular Formula: C34H35F2N5S
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.26
• IUPAC Name: 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine
• SMILES: C=C/C=C(/c1ccc(C(=C)C)s1)c1cc(-c2n[nH]c3ccc(C(/C=C(\C=C)CN4CCC(F)(F)C4)=C/C)nc23)[nH]c1C
• InChI: InChI=1S/C34H35F2N5S/c1-7-10-25(31-14-13-30(42-31)21(4)5)26-18-29(37-22(26)6)33-32-28(39-40-33)12-11-27(38-32)24(9-3)17-23(8-2)19-41-16-15-34(35,36)20-41/h7-14,17-18,37H,1-2,4,15-16,19-20H2,3,5-6H3,(H,39,40)/b23-17+,24-9+,25-10+
• InChIKey: YYLIXULRAYNKDG-DZKNBGBMSA-N
• XLogP: 8.83
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine (CID 145251807) is 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine is C=C/C=C(/c1ccc(C(=C)C)s1)c1cc(-c2n[nH]c3ccc(C(/C=C(\C=C)CN4CCC(F)(F)C4)=C/C)nc23)[nH]c1C.

What is the InChIKey of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine?

The InChIKey is YYLIXULRAYNKDG-DZKNBGBMSA-N. The full InChI is InChI=1S/C34H35F2N5S/c1-7-10-25(31-14-13-30(42-31)21(4)5)26-18-29(37-22(26)6)33-32-28(39-40-33)12-11-27(38-32)24(9-3)17-23(8-2)19-41-16-15-34(35,36)20-41/h7-14,17-18,37H,1-2,4,15-16,19-20H2,3,5-6H3,(H,39,40)/b23-17+,24-9+,25-10+.

What are the key properties of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine?

5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 583.75 g/mol, XLogP of 8.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 145251807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).