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

C25H24ClF4N7O2 — CID 71190737

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

1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (PubChem CID 71190737) has the molecular formula C25H24ClF4N7O2 and a molecular weight of 565.96 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[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-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 71190737
• Molecular Formula: C25H24ClF4N7O2
• Molecular Weight: 565.96 g/mol
• Exact Mass: 565.16
• IUPAC Name: 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
• SMILES: NC1=NC=NN2C(CN3CCOCC3)=CC(c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(F)c3)C12
• InChI: InChI=1S/C25H24ClF4N7O2/c26-18-3-2-15(25(28,29)30)10-21(18)35-24(38)34-20-4-1-14(9-19(20)27)17-11-16(12-36-5-7-39-8-6-36)37-22(17)23(31)32-13-33-37/h1-4,9-11,13,17,22H,5-8,12H2,(H2,31,32,33)(H2,34,35,38)
• InChIKey: KXOZSZLZAHETOS-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 107.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.96
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[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-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (CID 71190737) is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[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-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[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-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea is NC1=NC=NN2C(CN3CCOCC3)=CC(c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(F)c3)C12.

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

The InChIKey is KXOZSZLZAHETOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF4N7O2/c26-18-3-2-15(25(28,29)30)10-21(18)35-24(38)34-20-4-1-14(9-19(20)27)17-11-16(12-36-5-7-39-8-6-36)37-22(17)23(31)32-13-33-37/h1-4,9-11,13,17,22H,5-8,12H2,(H2,31,32,33)(H2,34,35,38).

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

1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 565.96 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 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)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71190737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).