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

C25H27F2N5OS — CID 42739181

IUPAC5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)pentanamide
SMILESCC(C)CNC(=O)CCCCSc1nnc2c3cc(F)ccc3n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C25H27F2N5OS/c1-16(2)14-28-22(33)5-3-4-12-34-25-29-24-23(30-31-25)20-13-19(27)10-11-21(20)32(24)15-17-6-8-18(26)9-7-17/h6-11,13,16H,3-5,12,14-15H2,1-2H3,(H,28,33)
InChIKeyZIVVJSMZMQUZTO-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.34
Rot. Bonds10

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

5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)pentanamide (PubChem CID 42739181) has the molecular formula C25H27F2N5OS and a molecular weight of 483.59 g/mol. Its IUPAC name is 5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)pentanamide.

Molecular Properties

Compound Name5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)pentanamide
PubChem CID42739181
Molecular FormulaC25H27F2N5OS
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)pentanamide
SMILESCC(C)CNC(=O)CCCCSc1nnc2c3cc(F)ccc3n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C25H27F2N5OS/c1-16(2)14-28-22(33)5-3-4-12-34-25-29-24-23(30-31-25)20-13-19(27)10-11-21(20)32(24)15-17-6-8-18(26)9-7-17/h6-11,13,16H,3-5,12,14-15H2,1-2H3,(H,28,33)
InChIKeyZIVVJSMZMQUZTO-UHFFFAOYSA-N
XLogP5.34
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42739185
N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42739193
4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
CID 42739198
N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42738772
N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42738861
5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide
CID 6412665
N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 6412425
N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42737724
N-benzhydryl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 6414029
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 42737667
2-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 42737459
5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
CID 42738122

Frequently Asked Questions

What is the IUPAC name of 5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)pentanamide?
The IUPAC name of 5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)pentanamide (CID 42739181) is 5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)pentanamide.
What is the SMILES notation for 5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)pentanamide?
The canonical SMILES for 5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)pentanamide is CC(C)CNC(=O)CCCCSc1nnc2c3cc(F)ccc3n(Cc3ccc(F)cc3)c2n1.
What is the InChIKey of 5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)pentanamide?
The InChIKey is ZIVVJSMZMQUZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5OS/c1-16(2)14-28-22(33)5-3-4-12-34-25-29-24-23(30-31-25)20-13-19(27)10-11-21(20)32(24)15-17-6-8-18(26)9-7-17/h6-11,13,16H,3-5,12,14-15H2,1-2H3,(H,28,33).
What are the key properties of 5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)pentanamide?
5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)pentanamide has a molecular weight of 483.59 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)pentanamide is sourced from PubChem (CID 42739181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).