1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea

C26H26F2N6O4 — CID 143163671

About 1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea

1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea (PubChem CID 143163671) has the molecular formula C26H26F2N6O4 and a molecular weight of 524.53 g/mol. Its IUPAC name is 1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea
• PubChem CID: 143163671
• Molecular Formula: C26H26F2N6O4
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.20
• IUPAC Name: 1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea
• SMILES: O=C(Nc1ccc(Oc2ncnn3ccc(CN4CCOCC4)c23)c(F)c1)NC(O)Cc1ccc(F)cc1
• InChI: InChI=1S/C26H26F2N6O4/c27-19-3-1-17(2-4-19)13-23(35)32-26(36)31-20-5-6-22(21(28)14-20)38-25-24-18(7-8-34(24)30-16-29-25)15-33-9-11-37-12-10-33/h1-8,14,16,23,35H,9-13,15H2,(H2,31,32,36)
• InChIKey: KBSRYFXHGIIECW-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 113.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea?

The IUPAC name of 1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea (CID 143163671) is 1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea.

What is the SMILES notation for 1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea?

The canonical SMILES for 1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea is O=C(Nc1ccc(Oc2ncnn3ccc(CN4CCOCC4)c23)c(F)c1)NC(O)Cc1ccc(F)cc1.

What is the InChIKey of 1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea?

The InChIKey is KBSRYFXHGIIECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O4/c27-19-3-1-17(2-4-19)13-23(35)32-26(36)31-20-5-6-22(21(28)14-20)38-25-24-18(7-8-34(24)30-16-29-25)15-33-9-11-37-12-10-33/h1-8,14,16,23,35H,9-13,15H2,(H2,31,32,36).

What are the key properties of 1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea?

1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea has a molecular weight of 524.53 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea is sourced from PubChem (CID 143163671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).