6-[2-[2-[6-[4-fluoro-3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid

C39H52FN7O7 — CID 164592977

About 6-[2-[2-[6-[4-fluoro-3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid

6-[2-[2-[6-[4-fluoro-3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid (PubChem CID 164592977) has the molecular formula C39H52FN7O7 and a molecular weight of 749.89 g/mol. Its IUPAC name is 6-[2-[2-[6-[4-fluoro-3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[6-[4-fluoro-3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid
• PubChem CID: 164592977
• Molecular Formula: C39H52FN7O7
• Molecular Weight: 749.89 g/mol
• Exact Mass: 749.39
• IUPAC Name: 6-[2-[2-[6-[4-fluoro-3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid
• SMILES: C[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cc(OCCCCCCOCCOCCOCCCCCC(=O)O)ccc1F
• InChI: InChI=1S/C39H52FN7O7/c1-29(44-39(50)30-11-10-12-31(25-30)42-27-36-45-46-38(47(36)2)35-16-17-41-28-43-35)33-26-32(14-15-34(33)40)54-20-9-4-3-7-18-51-21-23-53-24-22-52-19-8-5-6-13-37(48)49/h10-12,14-17,25-26,28-29,42H,3-9,13,18-24,27H2,1-2H3,(H,44,50)(H,48,49)/t29-/m1/s1
• InChIKey: PXGWQIFSAPPIFA-GDLZYMKVSA-N
• XLogP: 6.15
• TPSA: 171.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.89
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[6-[4-fluoro-3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid?

The IUPAC name of 6-[2-[2-[6-[4-fluoro-3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid (CID 164592977) is 6-[2-[2-[6-[4-fluoro-3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[2-[6-[4-fluoro-3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid?

The canonical SMILES for 6-[2-[2-[6-[4-fluoro-3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid is C[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cc(OCCCCCCOCCOCCOCCCCCC(=O)O)ccc1F.

What is the InChIKey of 6-[2-[2-[6-[4-fluoro-3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid?

The InChIKey is PXGWQIFSAPPIFA-GDLZYMKVSA-N. The full InChI is InChI=1S/C39H52FN7O7/c1-29(44-39(50)30-11-10-12-31(25-30)42-27-36-45-46-38(47(36)2)35-16-17-41-28-43-35)33-26-32(14-15-34(33)40)54-20-9-4-3-7-18-51-21-23-53-24-22-52-19-8-5-6-13-37(48)49/h10-12,14-17,25-26,28-29,42H,3-9,13,18-24,27H2,1-2H3,(H,44,50)(H,48,49)/t29-/m1/s1.

What are the key properties of 6-[2-[2-[6-[4-fluoro-3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid?

6-[2-[2-[6-[4-fluoro-3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid has a molecular weight of 749.89 g/mol, XLogP of 6.15, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[6-[4-fluoro-3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid is sourced from PubChem (CID 164592977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).