(1Z,3E,5E)-4-fluoro-2-[(E)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]hepta-1,3,5-trien-1-amine

C24H27FN6O — CID 154654544

About (1Z,3E,5E)-4-fluoro-2-[(E)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]hepta-1,3,5-trien-1-amine

(1Z,3E,5E)-4-fluoro-2-[(E)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]hepta-1,3,5-trien-1-amine (PubChem CID 154654544) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is (1Z,3E,5E)-4-fluoro-2-[(E)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]hepta-1,3,5-trien-1-amine.

Molecular Properties

• Compound Name: (1Z,3E,5E)-4-fluoro-2-[(E)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]hepta-1,3,5-trien-1-amine
• PubChem CID: 154654544
• Molecular Formula: C24H27FN6O
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.22
• IUPAC Name: (1Z,3E,5E)-4-fluoro-2-[(E)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]hepta-1,3,5-trien-1-amine
• SMILES: C/C=C/C(F)=C\C(=C/N)\C=C\c1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
• InChI: InChI=1S/C24H27FN6O/c1-2-3-20(25)12-17(14-26)4-6-19-15-27-30-23(19)24-28-21-7-5-18(13-22(21)29-24)16-31-8-10-32-11-9-31/h2-7,12-15H,8-11,16,26H2,1H3,(H,27,30)(H,28,29)/b3-2+,6-4+,17-14-,20-12+
• InChIKey: FEXHICJXLSMLKL-WENSTALPSA-N
• XLogP: 4.07
• TPSA: 95.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
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 (1Z,3E,5E)-4-fluoro-2-[(E)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]hepta-1,3,5-trien-1-amine?

The IUPAC name of (1Z,3E,5E)-4-fluoro-2-[(E)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]hepta-1,3,5-trien-1-amine (CID 154654544) is (1Z,3E,5E)-4-fluoro-2-[(E)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]hepta-1,3,5-trien-1-amine.

What is the SMILES notation for (1Z,3E,5E)-4-fluoro-2-[(E)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]hepta-1,3,5-trien-1-amine?

The canonical SMILES for (1Z,3E,5E)-4-fluoro-2-[(E)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]hepta-1,3,5-trien-1-amine is C/C=C/C(F)=C\C(=C/N)\C=C\c1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1.

What is the InChIKey of (1Z,3E,5E)-4-fluoro-2-[(E)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]hepta-1,3,5-trien-1-amine?

The InChIKey is FEXHICJXLSMLKL-WENSTALPSA-N. The full InChI is InChI=1S/C24H27FN6O/c1-2-3-20(25)12-17(14-26)4-6-19-15-27-30-23(19)24-28-21-7-5-18(13-22(21)29-24)16-31-8-10-32-11-9-31/h2-7,12-15H,8-11,16,26H2,1H3,(H,27,30)(H,28,29)/b3-2+,6-4+,17-14-,20-12+.

What are the key properties of (1Z,3E,5E)-4-fluoro-2-[(E)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]hepta-1,3,5-trien-1-amine?

(1Z,3E,5E)-4-fluoro-2-[(E)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]hepta-1,3,5-trien-1-amine has a molecular weight of 434.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E,5E)-4-fluoro-2-[(E)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]hepta-1,3,5-trien-1-amine is sourced from PubChem (CID 154654544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).