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

C16H20ClF3N6O3S — CID 163275378

IUPAC7-chloro-5-methyl-4-[6-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1cc(Cl)n2ncnc(N3CC4(CC(N(CC(O)C(F)(F)F)S(N)(=O)=O)C4)C3)c12
InChIInChI=1S/C16H20ClF3N6O3S/c1-9-2-12(17)26-13(9)14(22-8-23-26)24-6-15(7-24)3-10(4-15)25(30(21,28)29)5-11(27)16(18,19)20/h2,8,10-11,27H,3-7H2,1H3,(H2,21,28,29)
InChIKeyDLDXLHUNUBRVOX-UHFFFAOYSA-N
MW468.89 g/mol
LogP1.09
Rot. Bonds5

About 7-chloro-5-methyl-4-[6-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)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-trifluoro-2-hydroxypropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 163275378) has the molecular formula C16H20ClF3N6O3S and a molecular weight of 468.89 g/mol. Its IUPAC name is 7-chloro-5-methyl-4-[6-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)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-trifluoro-2-hydroxypropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID163275378
Molecular FormulaC16H20ClF3N6O3S
Molecular Weight468.89 g/mol
Exact Mass468.10
IUPAC Name7-chloro-5-methyl-4-[6-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1cc(Cl)n2ncnc(N3CC4(CC(N(CC(O)C(F)(F)F)S(N)(=O)=O)C4)C3)c12
InChIInChI=1S/C16H20ClF3N6O3S/c1-9-2-12(17)26-13(9)14(22-8-23-26)24-6-15(7-24)3-10(4-15)25(30(21,28)29)5-11(27)16(18,19)20/h2,8,10-11,27H,3-7H2,1H3,(H2,21,28,29)
InChIKeyDLDXLHUNUBRVOX-UHFFFAOYSA-N
XLogP1.09
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methyl-4-[6-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)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-trifluoro-2-hydroxypropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine (CID 163275378) is 7-chloro-5-methyl-4-[6-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)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-trifluoro-2-hydroxypropyl)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-trifluoro-2-hydroxypropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine is Cc1cc(Cl)n2ncnc(N3CC4(CC(N(CC(O)C(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-trifluoro-2-hydroxypropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is DLDXLHUNUBRVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N6O3S/c1-9-2-12(17)26-13(9)14(22-8-23-26)24-6-15(7-24)3-10(4-15)25(30(21,28)29)5-11(27)16(18,19)20/h2,8,10-11,27H,3-7H2,1H3,(H2,21,28,29).
What are the key properties of 7-chloro-5-methyl-4-[6-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)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-trifluoro-2-hydroxypropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 468.89 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methyl-4-[6-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 163275378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).