2-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yloxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid

C28H36FN6O8P — CID 175098404

About 2-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yloxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid

2-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yloxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid (PubChem CID 175098404) has the molecular formula C28H36FN6O8P and a molecular weight of 634.60 g/mol. Its IUPAC name is 2-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yloxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yloxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid
• PubChem CID: 175098404
• Molecular Formula: C28H36FN6O8P
• Molecular Weight: 634.60 g/mol
• Exact Mass: 634.23
• IUPAC Name: 2-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yloxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid
• SMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)OP(=O)(NC(C)C(=O)O)NC(C)C(=O)OC(C)C)c(C)c34)ccc2[nH]1
• InChI: InChI=1S/C28H36FN6O8P/c1-14(2)41-28(38)19(7)34-44(39,33-18(6)27(36)37)43-16(4)12-40-23-11-35-25(17(23)5)26(30-13-31-35)42-22-9-8-21-20(24(22)29)10-15(3)32-21/h8-11,13-14,16,18-19,32H,12H2,1-7H3,(H,36,37)(H2,33,34,39)
• InChIKey: POUNPTNIGKMXKU-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 178.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.60
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yloxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid?

The IUPAC name of 2-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yloxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid (CID 175098404) is 2-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yloxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid.

What is the SMILES notation for 2-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yloxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid?

The canonical SMILES for 2-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yloxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid is Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)OP(=O)(NC(C)C(=O)O)NC(C)C(=O)OC(C)C)c(C)c34)ccc2[nH]1.

What is the InChIKey of 2-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yloxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid?

The InChIKey is POUNPTNIGKMXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN6O8P/c1-14(2)41-28(38)19(7)34-44(39,33-18(6)27(36)37)43-16(4)12-40-23-11-35-25(17(23)5)26(30-13-31-35)42-22-9-8-21-20(24(22)29)10-15(3)32-21/h8-11,13-14,16,18-19,32H,12H2,1-7H3,(H,36,37)(H2,33,34,39).

What are the key properties of 2-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yloxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid?

2-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yloxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid has a molecular weight of 634.60 g/mol, XLogP of 4.64, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yloxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid is sourced from PubChem (CID 175098404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).