S-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]thiohydroxylamine

C21H28ClF3N6S — CID 163274693

About S-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]thiohydroxylamine

S-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]thiohydroxylamine (PubChem CID 163274693) has the molecular formula C21H28ClF3N6S and a molecular weight of 489.01 g/mol. Its IUPAC name is S-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]thiohydroxylamine.

Molecular Properties

• Compound Name: S-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]thiohydroxylamine
• PubChem CID: 163274693
• Molecular Formula: C21H28ClF3N6S
• Molecular Weight: 489.01 g/mol
• Exact Mass: 488.17
• IUPAC Name: S-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]thiohydroxylamine
• SMILES: Cc1cc(Cl)n2ncnc(N3CC4(CC(N(CC5CCC(C(F)(F)F)CC5)SN)C4)C3)c12
• InChI: InChI=1S/C21H28ClF3N6S/c1-13-6-17(22)31-18(13)19(27-12-28-31)29-10-20(11-29)7-16(8-20)30(32-26)9-14-2-4-15(5-3-14)21(23,24)25/h6,12,14-16H,2-5,7-11,26H2,1H3
• InChIKey: ALOJHQWLCLVALJ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 62.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.01
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]thiohydroxylamine?

The IUPAC name of S-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]thiohydroxylamine (CID 163274693) is S-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]thiohydroxylamine.

What is the SMILES notation for S-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]thiohydroxylamine?

The canonical SMILES for S-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]thiohydroxylamine is Cc1cc(Cl)n2ncnc(N3CC4(CC(N(CC5CCC(C(F)(F)F)CC5)SN)C4)C3)c12.

What is the InChIKey of S-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]thiohydroxylamine?

The InChIKey is ALOJHQWLCLVALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClF3N6S/c1-13-6-17(22)31-18(13)19(27-12-28-31)29-10-20(11-29)7-16(8-20)30(32-26)9-14-2-4-15(5-3-14)21(23,24)25/h6,12,14-16H,2-5,7-11,26H2,1H3.

What are the key properties of S-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]thiohydroxylamine?

S-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]thiohydroxylamine has a molecular weight of 489.01 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]thiohydroxylamine is sourced from PubChem (CID 163274693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).