4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline

C35H31F2N5 — CID 145036107

About 4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline

4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline (PubChem CID 145036107) has the molecular formula C35H31F2N5 and a molecular weight of 559.66 g/mol. Its IUPAC name is 4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline.

Molecular Properties

• Compound Name: 4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline
• PubChem CID: 145036107
• Molecular Formula: C35H31F2N5
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.25
• IUPAC Name: 4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline
• SMILES: C=C/C=C(/c1ccccc1F)c1nc(C(=C)c2c(N)ccc(-c3cncc(CNCc4ccccc4)c3)c2F)[nH]c1C
• InChI: InChI=1S/C35H31F2N5/c1-4-10-29(28-13-8-9-14-30(28)36)34-23(3)41-35(42-34)22(2)32-31(38)16-15-27(33(32)37)26-17-25(20-40-21-26)19-39-18-24-11-6-5-7-12-24/h4-17,20-21,39H,1-2,18-19,38H2,3H3,(H,41,42)/b29-10-
• InChIKey: HXHWOHRGJZFPEM-DANHRZQXSA-N
• XLogP: 7.61
• TPSA: 79.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline?

The IUPAC name of 4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline (CID 145036107) is 4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline.

What is the SMILES notation for 4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline?

The canonical SMILES for 4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline is C=C/C=C(/c1ccccc1F)c1nc(C(=C)c2c(N)ccc(-c3cncc(CNCc4ccccc4)c3)c2F)[nH]c1C.

What is the InChIKey of 4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline?

The InChIKey is HXHWOHRGJZFPEM-DANHRZQXSA-N. The full InChI is InChI=1S/C35H31F2N5/c1-4-10-29(28-13-8-9-14-30(28)36)34-23(3)41-35(42-34)22(2)32-31(38)16-15-27(33(32)37)26-17-25(20-40-21-26)19-39-18-24-11-6-5-7-12-24/h4-17,20-21,39H,1-2,18-19,38H2,3H3,(H,41,42)/b29-10-.

What are the key properties of 4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline?

4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline has a molecular weight of 559.66 g/mol, XLogP of 7.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline is sourced from PubChem (CID 145036107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).