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

C20H26F3N7O4 — CID 155850665

IUPACN-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCC2(CN(c3ccc4nncn4n3)C2)OC1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N7O2.C2HF3O2/c26-17(23-7-1-2-8-23)19-9-14-5-6-18(27-10-14)11-24(12-18)16-4-3-15-21-20-13-25(15)22-16;3-2(4,5)1(6)7/h3-4,13-14H,1-2,5-12H2,(H,19,26);(H,6,7)
InChIKeyBEKOKDLAXMCZQN-UHFFFAOYSA-N
MW485.47 g/mol
LogP1.55
Rot. Bonds3

About N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155850665) has the molecular formula C20H26F3N7O4 and a molecular weight of 485.47 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]pyrrolidine-1-carboxamide;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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155850665
Molecular FormulaC20H26F3N7O4
Molecular Weight485.47 g/mol
Exact Mass485.20
IUPAC NameN-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCC2(CN(c3ccc4nncn4n3)C2)OC1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N7O2.C2HF3O2/c26-17(23-7-1-2-8-23)19-9-14-5-6-18(27-10-14)11-24(12-18)16-4-3-15-21-20-13-25(15)22-16;3-2(4,5)1(6)7/h3-4,13-14H,1-2,5-12H2,(H,19,26);(H,6,7)
InChIKeyBEKOKDLAXMCZQN-UHFFFAOYSA-N
XLogP1.55
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]pyrrolidine-1-carboxamide;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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 155850665) is N-[[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;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]pyrrolidine-1-carboxamide;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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CCC2(CN(c3ccc4nncn4n3)C2)OC1)N1CCCC1.O=C(O)C(F)(F)F.
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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BEKOKDLAXMCZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2.C2HF3O2/c26-17(23-7-1-2-8-23)19-9-14-5-6-18(27-10-14)11-24(12-18)16-4-3-15-21-20-13-25(15)22-16;3-2(4,5)1(6)7/h3-4,13-14H,1-2,5-12H2,(H,19,26);(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]pyrrolidine-1-carboxamide;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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 485.47 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 8 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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).