7-chloro-5-methyl-4-[6-[sulfamoyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine

C21H28ClF3N6O2S — CID 163275295

About 7-chloro-5-methyl-4-[6-[sulfamoyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine

7-chloro-5-methyl-4-[6-[sulfamoyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 163275295) has the molecular formula C21H28ClF3N6O2S and a molecular weight of 521.01 g/mol. Its IUPAC name is 7-chloro-5-methyl-4-[6-[sulfamoyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

• Compound Name: 7-chloro-5-methyl-4-[6-[sulfamoyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
• PubChem CID: 163275295
• Molecular Formula: C21H28ClF3N6O2S
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.16
• IUPAC Name: 7-chloro-5-methyl-4-[6-[sulfamoyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
• SMILES: Cc1cc(Cl)n2ncnc(N3CC4(CC(N(CC5CCC(C(F)(F)F)CC5)S(N)(=O)=O)C4)C3)c12
• InChI: InChI=1S/C21H28ClF3N6O2S/c1-13-6-17(22)31-18(13)19(27-12-28-31)29-10-20(11-29)7-16(8-20)30(34(26,32)33)9-14-2-4-15(5-3-14)21(23,24)25/h6,12,14-16H,2-5,7-11H2,1H3,(H2,26,32,33)
• InChIKey: SWAOVWBQTVDPFH-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 96.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-chloro-5-methyl-4-[6-[sulfamoyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine (CID 163275295) is 7-chloro-5-methyl-4-[6-[sulfamoyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine.

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

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

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

The InChIKey is SWAOVWBQTVDPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClF3N6O2S/c1-13-6-17(22)31-18(13)19(27-12-28-31)29-10-20(11-29)7-16(8-20)30(34(26,32)33)9-14-2-4-15(5-3-14)21(23,24)25/h6,12,14-16H,2-5,7-11H2,1H3,(H2,26,32,33).

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

7-chloro-5-methyl-4-[6-[sulfamoyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 521.01 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-5-methyl-4-[6-[sulfamoyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 163275295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).