acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine

C28H25F2N5 — CID 145036018

About acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine

acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine (PubChem CID 145036018) has the molecular formula C28H25F2N5 and a molecular weight of 469.54 g/mol. Its IUPAC name is acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine.

Molecular Properties

• Compound Name: acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine
• PubChem CID: 145036018
• Molecular Formula: C28H25F2N5
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.21
• IUPAC Name: acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine
• SMILES: C#C.C=C/C=C(/c1ccccc1F)c1nc(Cc2c(N)ccc(-c3cncc(N)c3)c2F)[nH]c1C
• InChI: InChI=1S/C26H23F2N5.C2H2/c1-3-6-20(19-7-4-5-8-22(19)27)26-15(2)32-24(33-26)12-21-23(30)10-9-18(25(21)28)16-11-17(29)14-31-13-16;1-2/h3-11,13-14H,1,12,29-30H2,2H3,(H,32,33);1-2H/b20-6-
• InChIKey: KRLUUMUVQGNGQS-HHBJSXHRSA-N
• XLogP: 5.68
• TPSA: 93.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	5.68
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine?

The IUPAC name of acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine (CID 145036018) is acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine.

What is the SMILES notation for acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine?

The canonical SMILES for acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine is C#C.C=C/C=C(/c1ccccc1F)c1nc(Cc2c(N)ccc(-c3cncc(N)c3)c2F)[nH]c1C.

What is the InChIKey of acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine?

The InChIKey is KRLUUMUVQGNGQS-HHBJSXHRSA-N. The full InChI is InChI=1S/C26H23F2N5.C2H2/c1-3-6-20(19-7-4-5-8-22(19)27)26-15(2)32-24(33-26)12-21-23(30)10-9-18(25(21)28)16-11-17(29)14-31-13-16;1-2/h3-11,13-14H,1,12,29-30H2,2H3,(H,32,33);1-2H/b20-6-;.

What are the key properties of acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine?

acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine has a molecular weight of 469.54 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine is sourced from PubChem (CID 145036018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).