1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid

C16H19F3N4O4 — CID 118745257

IUPAC1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)N1CCC2(CCN(Cc3ccccn3)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O2.C2HF3O2/c15-13(20)18-8-5-14(10-18)4-7-17(12(14)19)9-11-3-1-2-6-16-11;3-2(4,5)1(6)7/h1-3,6H,4-5,7-10H2,(H2,15,20);(H,6,7)
InChIKeyXYSODWFYILTITC-UHFFFAOYSA-N
MW388.35 g/mol
LogP1.22
Rot. Bonds2

About 1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid

1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118745257) has the molecular formula C16H19F3N4O4 and a molecular weight of 388.35 g/mol. Its IUPAC name is 1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118745257
Molecular FormulaC16H19F3N4O4
Molecular Weight388.35 g/mol
Exact Mass388.14
IUPAC Name1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)N1CCC2(CCN(Cc3ccccn3)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O2.C2HF3O2/c15-13(20)18-8-5-14(10-18)4-7-17(12(14)19)9-11-3-1-2-6-16-11;3-2(4,5)1(6)7/h1-3,6H,4-5,7-10H2,(H2,15,20);(H,6,7)
InChIKeyXYSODWFYILTITC-UHFFFAOYSA-N
XLogP1.22
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (CID 118745257) is 1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)N1CCC2(CCN(Cc3ccccn3)C2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XYSODWFYILTITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2.C2HF3O2/c15-13(20)18-8-5-14(10-18)4-7-17(12(14)19)9-11-3-1-2-6-16-11;3-2(4,5)1(6)7/h1-3,6H,4-5,7-10H2,(H2,15,20);(H,6,7).
What are the key properties of 1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 388.35 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).