3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine

C40H48FN7 — CID 145037939

About 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine

3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 145037939) has the molecular formula C40H48FN7 and a molecular weight of 645.87 g/mol. Its IUPAC name is 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 145037939
• Molecular Formula: C40H48FN7
• Molecular Weight: 645.87 g/mol
• Exact Mass: 645.40
• IUPAC Name: 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: C=C/C=C(/c1cc(F)cc(CCCN2CCCC2)c1)c1nc(-c2[nH]nc3ncc(C(/C=C(\C=C)CN4CCCCC4)=C/C)cc23)[nH]c1C
• InChI: InChI=1S/C40H48FN7/c1-5-14-35(32-22-30(23-34(41)24-32)15-13-20-47-16-11-12-17-47)37-28(4)43-40(44-37)38-36-25-33(26-42-39(36)46-45-38)31(7-3)21-29(6-2)27-48-18-9-8-10-19-48/h5-7,14,21-26H,1-2,8-13,15-20,27H2,3-4H3,(H,43,44)(H,42,45,46)/b29-21+,31-7+,35-14-
• InChIKey: JUAVRZRINHHWQU-DVULHVNESA-N
• XLogP: 8.44
• TPSA: 76.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.87
LogP ≤ 5	8.44
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 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine (CID 145037939) is 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine is C=C/C=C(/c1cc(F)cc(CCCN2CCCC2)c1)c1nc(-c2[nH]nc3ncc(C(/C=C(\C=C)CN4CCCCC4)=C/C)cc23)[nH]c1C.

What is the InChIKey of 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is JUAVRZRINHHWQU-DVULHVNESA-N. The full InChI is InChI=1S/C40H48FN7/c1-5-14-35(32-22-30(23-34(41)24-32)15-13-20-47-16-11-12-17-47)37-28(4)43-40(44-37)38-36-25-33(26-42-39(36)46-45-38)31(7-3)21-29(6-2)27-48-18-9-8-10-19-48/h5-7,14,21-26H,1-2,8-13,15-20,27H2,3-4H3,(H,43,44)(H,42,45,46)/b29-21+,31-7+,35-14-.

What are the key properties of 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine?

3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 645.87 g/mol, XLogP of 8.44, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 145037939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).