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

C16H21F3N6O3S — CID 167049290

IUPAC6-methoxy-2-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCOc1cn2nc(C)nc(N3CC4(CC(N(C)S(N)(=O)=O)C4)C3)c2c1C(F)(F)F
InChIInChI=1S/C16H21F3N6O3S/c1-9-21-14(13-12(16(17,18)19)11(28-3)6-25(13)22-9)24-7-15(8-24)4-10(5-15)23(2)29(20,26)27/h6,10H,4-5,7-8H2,1-3H3,(H2,20,26,27)
InChIKeyKSJOWKLQMMCQSH-UHFFFAOYSA-N
MW434.44 g/mol
LogP1.17
Rot. Bonds4

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

6-methoxy-2-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 167049290) has the molecular formula C16H21F3N6O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is 6-methoxy-2-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name6-methoxy-2-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID167049290
Molecular FormulaC16H21F3N6O3S
Molecular Weight434.44 g/mol
Exact Mass434.13
IUPAC Name6-methoxy-2-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCOc1cn2nc(C)nc(N3CC4(CC(N(C)S(N)(=O)=O)C4)C3)c2c1C(F)(F)F
InChIInChI=1S/C16H21F3N6O3S/c1-9-21-14(13-12(16(17,18)19)11(28-3)6-25(13)22-9)24-7-15(8-24)4-10(5-15)23(2)29(20,26)27/h6,10H,4-5,7-8H2,1-3H3,(H2,20,26,27)
InChIKeyKSJOWKLQMMCQSH-UHFFFAOYSA-N
XLogP1.17
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 6-methoxy-2-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine (CID 167049290) is 6-methoxy-2-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 6-methoxy-2-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 6-methoxy-2-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine is COc1cn2nc(C)nc(N3CC4(CC(N(C)S(N)(=O)=O)C4)C3)c2c1C(F)(F)F.
What is the InChIKey of 6-methoxy-2-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is KSJOWKLQMMCQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O3S/c1-9-21-14(13-12(16(17,18)19)11(28-3)6-25(13)22-9)24-7-15(8-24)4-10(5-15)23(2)29(20,26)27/h6,10H,4-5,7-8H2,1-3H3,(H2,20,26,27).
What are the key properties of 6-methoxy-2-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine?
6-methoxy-2-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 434.44 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 167049290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).