1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C25H24F5N7O3 — CID 23652471

About 1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 23652471) has the molecular formula C25H24F5N7O3 and a molecular weight of 565.50 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]-6-(methoxymethyl)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-[(2-hydroxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 23652471
• Molecular Formula: C25H24F5N7O3
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.19
• IUPAC Name: 1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CNCCO
• InChI: InChI=1S/C25H24F5N7O3/c1-40-11-15-20(10-32-6-7-38)37-22(23(31)33-12-34-37)21(15)13-2-5-18(17(27)8-13)35-24(39)36-19-9-14(25(28,29)30)3-4-16(19)26/h2-5,8-9,12,32,38H,6-7,10-11H2,1H3,(H2,31,33,34)(H2,35,36,39)
• InChIKey: PNYYCHKIEUSBAB-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 138.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]-6-(methoxymethyl)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-[(2-hydroxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 23652471) is 1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]-6-(methoxymethyl)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-[(2-hydroxyethylamino)methyl]-6-(methoxymethyl)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-[(2-hydroxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CNCCO.

What is the InChIKey of 1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is PNYYCHKIEUSBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N7O3/c1-40-11-15-20(10-32-6-7-38)37-22(23(31)33-12-34-37)21(15)13-2-5-18(17(27)8-13)35-24(39)36-19-9-14(25(28,29)30)3-4-16(19)26/h2-5,8-9,12,32,38H,6-7,10-11H2,1H3,(H2,31,33,34)(H2,35,36,39).

What are the key properties of 1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 565.50 g/mol, XLogP of 4.15, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23652471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).