3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid

C20H21F3N4O4S — CID 118743290

IUPAC3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccnc1)N1CCC2(CC(=O)N(c3ccsc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N4O2S.C2HF3O2/c23-16-8-18(13-22(16)15-3-7-25-11-15)4-6-21(12-18)17(24)20-10-14-2-1-5-19-9-14;3-2(4,5)1(6)7/h1-3,5,7,9,11H,4,6,8,10,12-13H2,(H,20,24);(H,6,7)
InChIKeyPXBWGQDEZKZOMD-UHFFFAOYSA-N
MW470.47 g/mol
LogP3.12
Rot. Bonds3

About 3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid

3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743290) has the molecular formula C20H21F3N4O4S and a molecular weight of 470.47 g/mol. Its IUPAC name is 3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743290
Molecular FormulaC20H21F3N4O4S
Molecular Weight470.47 g/mol
Exact Mass470.12
IUPAC Name3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccnc1)N1CCC2(CC(=O)N(c3ccsc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N4O2S.C2HF3O2/c23-16-8-18(13-22(16)15-3-7-25-11-15)4-6-21(12-18)17(24)20-10-14-2-1-5-19-9-14;3-2(4,5)1(6)7/h1-3,5,7,9,11H,4,6,8,10,12-13H2,(H,20,24);(H,6,7)
InChIKeyPXBWGQDEZKZOMD-UHFFFAOYSA-N
XLogP3.12
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (CID 118743290) is 3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccnc1)N1CCC2(CC(=O)N(c3ccsc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PXBWGQDEZKZOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S.C2HF3O2/c23-16-8-18(13-22(16)15-3-7-25-11-15)4-6-21(12-18)17(24)20-10-14-2-1-5-19-9-14;3-2(4,5)1(6)7/h1-3,5,7,9,11H,4,6,8,10,12-13H2,(H,20,24);(H,6,7).
What are the key properties of 3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 470.47 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).