N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide

C28H25F2N5OS — CID 42739185

About N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide

N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide (PubChem CID 42739185) has the molecular formula C28H25F2N5OS and a molecular weight of 517.61 g/mol. Its IUPAC name is N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide.

Molecular Properties

• Compound Name: N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
• PubChem CID: 42739185
• Molecular Formula: C28H25F2N5OS
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.17
• IUPAC Name: N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
• SMILES: O=C(CCCCSc1nnc2c3cc(F)ccc3n(Cc3ccc(F)cc3)c2n1)NCc1ccccc1
• InChI: InChI=1S/C28H25F2N5OS/c29-21-11-9-20(10-12-21)18-35-24-14-13-22(30)16-23(24)26-27(35)32-28(34-33-26)37-15-5-4-8-25(36)31-17-19-6-2-1-3-7-19/h1-3,6-7,9-14,16H,4-5,8,15,17-18H2,(H,31,36)
• InChIKey: KYCYKJXOGVECOL-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	5.88
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 N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?

The IUPAC name of N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide (CID 42739185) is N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide.

What is the SMILES notation for N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?

The canonical SMILES for N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide is O=C(CCCCSc1nnc2c3cc(F)ccc3n(Cc3ccc(F)cc3)c2n1)NCc1ccccc1.

What is the InChIKey of N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?

The InChIKey is KYCYKJXOGVECOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5OS/c29-21-11-9-20(10-12-21)18-35-24-14-13-22(30)16-23(24)26-27(35)32-28(34-33-26)37-15-5-4-8-25(36)31-17-19-6-2-1-3-7-19/h1-3,6-7,9-14,16H,4-5,8,15,17-18H2,(H,31,36).

What are the key properties of N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?

N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide has a molecular weight of 517.61 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide is sourced from PubChem (CID 42739185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).