7-chloro-5-methyl-4-[6-[sulfamoyl(3,3,3-trifluoropropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine

C16H20ClF3N6O2S — CID 163275080

IUPAC7-chloro-5-methyl-4-[6-[sulfamoyl(3,3,3-trifluoropropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1cc(Cl)n2ncnc(N3CC4(CC(N(CCC(F)(F)F)S(N)(=O)=O)C4)C3)c12
InChIInChI=1S/C16H20ClF3N6O2S/c1-10-4-12(17)26-13(10)14(22-9-23-26)24-7-15(8-24)5-11(6-15)25(29(21,27)28)3-2-16(18,19)20/h4,9,11H,2-3,5-8H2,1H3,(H2,21,27,28)
InChIKeyRFDFGTQSDQCMBI-UHFFFAOYSA-N
MW452.89 g/mol
LogP2.12
Rot. Bonds5

About 7-chloro-5-methyl-4-[6-[sulfamoyl(3,3,3-trifluoropropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine

7-chloro-5-methyl-4-[6-[sulfamoyl(3,3,3-trifluoropropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 163275080) has the molecular formula C16H20ClF3N6O2S and a molecular weight of 452.89 g/mol. Its IUPAC name is 7-chloro-5-methyl-4-[6-[sulfamoyl(3,3,3-trifluoropropyl)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(3,3,3-trifluoropropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID163275080
Molecular FormulaC16H20ClF3N6O2S
Molecular Weight452.89 g/mol
Exact Mass452.10
IUPAC Name7-chloro-5-methyl-4-[6-[sulfamoyl(3,3,3-trifluoropropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1cc(Cl)n2ncnc(N3CC4(CC(N(CCC(F)(F)F)S(N)(=O)=O)C4)C3)c12
InChIInChI=1S/C16H20ClF3N6O2S/c1-10-4-12(17)26-13(10)14(22-9-23-26)24-7-15(8-24)5-11(6-15)25(29(21,27)28)3-2-16(18,19)20/h4,9,11H,2-3,5-8H2,1H3,(H2,21,27,28)
InChIKeyRFDFGTQSDQCMBI-UHFFFAOYSA-N
XLogP2.12
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-5-methyl-4-[6-[sulfamoyl(3,3,3-trifluoropropyl)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(3,3,3-trifluoropropyl)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(3,3,3-trifluoropropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine (CID 163275080) is 7-chloro-5-methyl-4-[6-[sulfamoyl(3,3,3-trifluoropropyl)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(3,3,3-trifluoropropyl)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(3,3,3-trifluoropropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine is Cc1cc(Cl)n2ncnc(N3CC4(CC(N(CCC(F)(F)F)S(N)(=O)=O)C4)C3)c12.
What is the InChIKey of 7-chloro-5-methyl-4-[6-[sulfamoyl(3,3,3-trifluoropropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is RFDFGTQSDQCMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N6O2S/c1-10-4-12(17)26-13(10)14(22-9-23-26)24-7-15(8-24)5-11(6-15)25(29(21,27)28)3-2-16(18,19)20/h4,9,11H,2-3,5-8H2,1H3,(H2,21,27,28).
What are the key properties of 7-chloro-5-methyl-4-[6-[sulfamoyl(3,3,3-trifluoropropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
7-chloro-5-methyl-4-[6-[sulfamoyl(3,3,3-trifluoropropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 452.89 g/mol, XLogP of 2.12, 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(3,3,3-trifluoropropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 163275080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).