N-[(2-fluoro-5-methylphenyl)methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide

C25H28FN9O2 — CID 159810072

About N-[(2-fluoro-5-methylphenyl)methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide

N-[(2-fluoro-5-methylphenyl)methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 159810072) has the molecular formula C25H28FN9O2 and a molecular weight of 505.56 g/mol. Its IUPAC name is N-[(2-fluoro-5-methylphenyl)methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2-fluoro-5-methylphenyl)methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
• PubChem CID: 159810072
• Molecular Formula: C25H28FN9O2
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.23
• IUPAC Name: N-[(2-fluoro-5-methylphenyl)methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
• SMILES: Cc1ccc(F)c(CNC(=O)c2cn(CCCCn3cc(NC(=O)Cc4ccc(C)nc4)nn3)nn2)c1
• InChI: InChI=1S/C25H28FN9O2/c1-17-5-8-21(26)20(11-17)14-28-25(37)22-15-34(32-30-22)9-3-4-10-35-16-23(31-33-35)29-24(36)12-19-7-6-18(2)27-13-19/h5-8,11,13,15-16H,3-4,9-10,12,14H2,1-2H3,(H,28,37)(H,29,36)
• InChIKey: LKFGOXGKRWFXGM-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-5-methylphenyl)methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[(2-fluoro-5-methylphenyl)methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (CID 159810072) is N-[(2-fluoro-5-methylphenyl)methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-[(2-fluoro-5-methylphenyl)methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[(2-fluoro-5-methylphenyl)methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is Cc1ccc(F)c(CNC(=O)c2cn(CCCCn3cc(NC(=O)Cc4ccc(C)nc4)nn3)nn2)c1.

What is the InChIKey of N-[(2-fluoro-5-methylphenyl)methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The InChIKey is LKFGOXGKRWFXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN9O2/c1-17-5-8-21(26)20(11-17)14-28-25(37)22-15-34(32-30-22)9-3-4-10-35-16-23(31-33-35)29-24(36)12-19-7-6-18(2)27-13-19/h5-8,11,13,15-16H,3-4,9-10,12,14H2,1-2H3,(H,28,37)(H,29,36).

What are the key properties of N-[(2-fluoro-5-methylphenyl)methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

N-[(2-fluoro-5-methylphenyl)methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 505.56 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-fluoro-5-methylphenyl)methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 159810072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).