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

C17H22ClF3N6O2S — CID 163275119

IUPAC7-chloro-5-methyl-4-[6-[sulfamoyl(4,4,4-trifluorobutyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1cc(Cl)n2ncnc(N3CC4(CC(N(CCCC(F)(F)F)S(N)(=O)=O)C4)C3)c12
InChIInChI=1S/C17H22ClF3N6O2S/c1-11-5-13(18)27-14(11)15(23-10-24-27)25-8-16(9-25)6-12(7-16)26(30(22,28)29)4-2-3-17(19,20)21/h5,10,12H,2-4,6-9H2,1H3,(H2,22,28,29)
InChIKeyWVURCYAFIODBDF-UHFFFAOYSA-N
MW466.92 g/mol
LogP2.51
Rot. Bonds6

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

7-chloro-5-methyl-4-[6-[sulfamoyl(4,4,4-trifluorobutyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 163275119) has the molecular formula C17H22ClF3N6O2S and a molecular weight of 466.92 g/mol. Its IUPAC name is 7-chloro-5-methyl-4-[6-[sulfamoyl(4,4,4-trifluorobutyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-chloro-5-methyl-4-[6-[sulfamoyl(4,4,4-trifluorobutyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID163275119
Molecular FormulaC17H22ClF3N6O2S
Molecular Weight466.92 g/mol
Exact Mass466.12
IUPAC Name7-chloro-5-methyl-4-[6-[sulfamoyl(4,4,4-trifluorobutyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1cc(Cl)n2ncnc(N3CC4(CC(N(CCCC(F)(F)F)S(N)(=O)=O)C4)C3)c12
InChIInChI=1S/C17H22ClF3N6O2S/c1-11-5-13(18)27-14(11)15(23-10-24-27)25-8-16(9-25)6-12(7-16)26(30(22,28)29)4-2-3-17(19,20)21/h5,10,12H,2-4,6-9H2,1H3,(H2,22,28,29)
InChIKeyWVURCYAFIODBDF-UHFFFAOYSA-N
XLogP2.51
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-5-methyl-4-[6-[sulfamoyl(4,4,4-trifluorobutyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methyl-4-[6-[sulfamoyl(4,4,4-trifluorobutyl)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(4,4,4-trifluorobutyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine (CID 163275119) is 7-chloro-5-methyl-4-[6-[sulfamoyl(4,4,4-trifluorobutyl)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(4,4,4-trifluorobutyl)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(4,4,4-trifluorobutyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine is Cc1cc(Cl)n2ncnc(N3CC4(CC(N(CCCC(F)(F)F)S(N)(=O)=O)C4)C3)c12.
What is the InChIKey of 7-chloro-5-methyl-4-[6-[sulfamoyl(4,4,4-trifluorobutyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is WVURCYAFIODBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3N6O2S/c1-11-5-13(18)27-14(11)15(23-10-24-27)25-8-16(9-25)6-12(7-16)26(30(22,28)29)4-2-3-17(19,20)21/h5,10,12H,2-4,6-9H2,1H3,(H2,22,28,29).
What are the key properties of 7-chloro-5-methyl-4-[6-[sulfamoyl(4,4,4-trifluorobutyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
7-chloro-5-methyl-4-[6-[sulfamoyl(4,4,4-trifluorobutyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 466.92 g/mol, XLogP of 2.51, 6 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(4,4,4-trifluorobutyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 163275119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).