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

C25H22ClF4N7O2 — CID 66589350

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

1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 66589350) has the molecular formula C25H22ClF4N7O2 and a molecular weight of 563.94 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 66589350
• Molecular Formula: C25H22ClF4N7O2
• Molecular Weight: 563.94 g/mol
• Exact Mass: 563.15
• IUPAC Name: 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]urea
• SMILES: NC(=O)N(c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-c2cc(CN3CCOCC3)n3ncnc(N)c23)cc1F
• InChI: InChI=1S/C25H22ClF4N7O2/c26-19-3-2-15(11-18(19)25(28,29)30)36(24(32)38)21-4-1-14(9-20(21)27)17-10-16(12-35-5-7-39-8-6-35)37-22(17)23(31)33-13-34-37/h1-4,9-11,13H,5-8,12H2,(H2,32,38)(H2,31,33,34)
• InChIKey: LOHRLXJQNLVWHH-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 115.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.94
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 66589350) is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]urea is NC(=O)N(c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-c2cc(CN3CCOCC3)n3ncnc(N)c23)cc1F.

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

The InChIKey is LOHRLXJQNLVWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N7O2/c26-19-3-2-15(11-18(19)25(28,29)30)36(24(32)38)21-4-1-14(9-20(21)27)17-10-16(12-35-5-7-39-8-6-35)37-22(17)23(31)33-13-34-37/h1-4,9-11,13H,5-8,12H2,(H2,32,38)(H2,31,33,34).

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

1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 563.94 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66589350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).