N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid

C18H23F3N6O5S — CID 155826209

IUPACN-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCC1CCC2(CN(c3ccc4nncn4n3)C2)OC1)C1CC1
InChIInChI=1S/C16H22N6O3S.C2HF3O2/c23-26(24,13-1-2-13)18-7-12-5-6-16(25-8-12)9-21(10-16)15-4-3-14-19-17-11-22(14)20-15;3-2(4,5)1(6)7/h3-4,11-13,18H,1-2,5-10H2;(H,6,7)
InChIKeySWDQYRDOPANXFH-UHFFFAOYSA-N
MW492.48 g/mol
LogP0.82
Rot. Bonds5

About N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid

N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155826209) has the molecular formula C18H23F3N6O5S and a molecular weight of 492.48 g/mol. Its IUPAC name is N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155826209
Molecular FormulaC18H23F3N6O5S
Molecular Weight492.48 g/mol
Exact Mass492.14
IUPAC NameN-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCC1CCC2(CN(c3ccc4nncn4n3)C2)OC1)C1CC1
InChIInChI=1S/C16H22N6O3S.C2HF3O2/c23-26(24,13-1-2-13)18-7-12-5-6-16(25-8-12)9-21(10-16)15-4-3-14-19-17-11-22(14)20-15;3-2(4,5)1(6)7/h3-4,11-13,18H,1-2,5-10H2;(H,6,7)
InChIKeySWDQYRDOPANXFH-UHFFFAOYSA-N
XLogP0.82
TPSA139.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid (CID 155826209) is N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NCC1CCC2(CN(c3ccc4nncn4n3)C2)OC1)C1CC1.
What is the InChIKey of N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is SWDQYRDOPANXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S.C2HF3O2/c23-26(24,13-1-2-13)18-7-12-5-6-16(25-8-12)9-21(10-16)15-4-3-14-19-17-11-22(14)20-15;3-2(4,5)1(6)7/h3-4,11-13,18H,1-2,5-10H2;(H,6,7).
What are the key properties of N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.48 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).