1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C26H22F5N7O3 — CID 59232064

About 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 59232064) has the molecular formula C26H22F5N7O3 and a molecular weight of 575.50 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 59232064
• Molecular Formula: C26H22F5N7O3
• Molecular Weight: 575.50 g/mol
• Exact Mass: 575.17
• IUPAC Name: 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncnn2c(C3CCN(C(=O)CO)C3)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c12
• InChI: InChI=1S/C26H22F5N7O3/c27-17-3-2-15(26(29,30)31)8-20(17)36-25(41)35-19-4-1-13(7-18(19)28)16-9-21(38-23(16)24(32)33-12-34-38)14-5-6-37(10-14)22(40)11-39/h1-4,7-9,12,14,39H,5-6,10-11H2,(H2,32,33,34)(H2,35,36,41)
• InChIKey: RLJMZRVQICOFCV-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 137.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.50
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 59232064) is 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1ncnn2c(C3CCN(C(=O)CO)C3)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c12.

What is the InChIKey of 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is RLJMZRVQICOFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N7O3/c27-17-3-2-15(26(29,30)31)8-20(17)36-25(41)35-19-4-1-13(7-18(19)28)16-9-21(38-23(16)24(32)33-12-34-38)14-5-6-37(10-14)22(40)11-39/h1-4,7-9,12,14,39H,5-6,10-11H2,(H2,32,33,34)(H2,35,36,41).

What are the key properties of 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 575.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59232064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).