7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C16H14BrClF4N4O2 — CID 178114304

About 7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 178114304) has the molecular formula C16H14BrClF4N4O2 and a molecular weight of 485.66 g/mol. Its IUPAC name is 7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 178114304
• Molecular Formula: C16H14BrClF4N4O2
• Molecular Weight: 485.66 g/mol
• Exact Mass: 483.99
• IUPAC Name: 7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: Fc1c(CCCCOC(F)(F)F)c(Br)n2nc(Cl)nc(NCc3ccco3)c12
• InChI: InChI=1S/C16H14BrClF4N4O2/c17-13-10(5-1-2-7-28-16(20,21)22)11(19)12-14(24-15(18)25-26(12)13)23-8-9-4-3-6-27-9/h3-4,6H,1-2,5,7-8H2,(H,23,24,25)
• InChIKey: PELKFOMKRKWWCP-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 64.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.66
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 178114304) is 7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Fc1c(CCCCOC(F)(F)F)c(Br)n2nc(Cl)nc(NCc3ccco3)c12.

What is the InChIKey of 7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is PELKFOMKRKWWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClF4N4O2/c17-13-10(5-1-2-7-28-16(20,21)22)11(19)12-14(24-15(18)25-26(12)13)23-8-9-4-3-6-27-9/h3-4,6H,1-2,5,7-8H2,(H,23,24,25).

What are the key properties of 7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 485.66 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-[4-(trifluoromethoxy)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 178114304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).