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

C15H20ClFN6O2S — CID 163275507

IUPAC7-chloro-4-[6-[2-fluoroethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine
SMILESCc1cc(Cl)n2ncnc(N3CC4(CC(N(CCF)S(N)(=O)=O)C4)C3)c12
InChIInChI=1S/C15H20ClFN6O2S/c1-10-4-12(16)23-13(10)14(19-9-20-23)21-7-15(8-21)5-11(6-15)22(3-2-17)26(18,24)25/h4,9,11H,2-3,5-8H2,1H3,(H2,18,24,25)
InChIKeyQPUUEQQWGNGLQJ-UHFFFAOYSA-N
MW402.88 g/mol
LogP1.13
Rot. Bonds5

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

7-chloro-4-[6-[2-fluoroethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 163275507) has the molecular formula C15H20ClFN6O2S and a molecular weight of 402.88 g/mol. Its IUPAC name is 7-chloro-4-[6-[2-fluoroethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-chloro-4-[6-[2-fluoroethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID163275507
Molecular FormulaC15H20ClFN6O2S
Molecular Weight402.88 g/mol
Exact Mass402.10
IUPAC Name7-chloro-4-[6-[2-fluoroethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine
SMILESCc1cc(Cl)n2ncnc(N3CC4(CC(N(CCF)S(N)(=O)=O)C4)C3)c12
InChIInChI=1S/C15H20ClFN6O2S/c1-10-4-12(16)23-13(10)14(19-9-20-23)21-7-15(8-21)5-11(6-15)22(3-2-17)26(18,24)25/h4,9,11H,2-3,5-8H2,1H3,(H2,18,24,25)
InChIKeyQPUUEQQWGNGLQJ-UHFFFAOYSA-N
XLogP1.13
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[6-[2-fluoroethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 7-chloro-4-[6-[2-fluoroethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine (CID 163275507) is 7-chloro-4-[6-[2-fluoroethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 7-chloro-4-[6-[2-fluoroethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 7-chloro-4-[6-[2-fluoroethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine is Cc1cc(Cl)n2ncnc(N3CC4(CC(N(CCF)S(N)(=O)=O)C4)C3)c12.
What is the InChIKey of 7-chloro-4-[6-[2-fluoroethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is QPUUEQQWGNGLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN6O2S/c1-10-4-12(16)23-13(10)14(19-9-20-23)21-7-15(8-21)5-11(6-15)22(3-2-17)26(18,24)25/h4,9,11H,2-3,5-8H2,1H3,(H2,18,24,25).
What are the key properties of 7-chloro-4-[6-[2-fluoroethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine?
7-chloro-4-[6-[2-fluoroethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 402.88 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[6-[2-fluoroethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 163275507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).