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

C23H20ClF4N7O2 — CID 163796183

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

1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (PubChem CID 163796183) has the molecular formula C23H20ClF4N7O2 and a molecular weight of 537.91 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 163796183
• Molecular Formula: C23H20ClF4N7O2
• Molecular Weight: 537.91 g/mol
• Exact Mass: 537.13
• IUPAC Name: 1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncnn2c(CNCCO)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(F)c3)c12
• InChI: InChI=1S/C23H20ClF4N7O2/c24-16-3-2-13(23(26,27)28)8-19(16)34-22(37)33-18-4-1-12(7-17(18)25)15-9-14(10-30-5-6-36)35-20(15)21(29)31-11-32-35/h1-4,7-9,11,30,36H,5-6,10H2,(H2,29,31,32)(H2,33,34,37)
• InChIKey: NAYWVQGHFHOFPG-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 129.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.91
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (CID 163796183) is 1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea is Nc1ncnn2c(CNCCO)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(F)c3)c12.

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

The InChIKey is NAYWVQGHFHOFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4N7O2/c24-16-3-2-13(23(26,27)28)8-19(16)34-22(37)33-18-4-1-12(7-17(18)25)15-9-14(10-30-5-6-36)35-20(15)21(29)31-11-32-35/h1-4,7-9,11,30,36H,5-6,10H2,(H2,29,31,32)(H2,33,34,37).

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

1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 537.91 g/mol, XLogP of 4.52, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 163796183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).