5-(1-oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C15H18F3N3O5 — CID 167779663

IUPAC5-(1-oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cnc(NC2CCOC23CCCC3)cn1
InChIInChI=1S/C13H17N3O3.C2HF3O2/c17-12(18)9-7-15-11(8-14-9)16-10-3-6-19-13(10)4-1-2-5-13;3-2(4,5)1(6)7/h7-8,10H,1-6H2,(H,15,16)(H,17,18);(H,6,7)
InChIKeyGBUXUXVHTYWCAW-UHFFFAOYSA-N
MW377.32 g/mol
LogP2.32
Rot. Bonds3

About 5-(1-oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid

5-(1-oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167779663) has the molecular formula C15H18F3N3O5 and a molecular weight of 377.32 g/mol. Its IUPAC name is 5-(1-oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(1-oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167779663
Molecular FormulaC15H18F3N3O5
Molecular Weight377.32 g/mol
Exact Mass377.12
IUPAC Name5-(1-oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cnc(NC2CCOC23CCCC3)cn1
InChIInChI=1S/C13H17N3O3.C2HF3O2/c17-12(18)9-7-15-11(8-14-9)16-10-3-6-19-13(10)4-1-2-5-13;3-2(4,5)1(6)7/h7-8,10H,1-6H2,(H,15,16)(H,17,18);(H,6,7)
InChIKeyGBUXUXVHTYWCAW-UHFFFAOYSA-N
XLogP2.32
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(1-oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167779663) is 5-(1-oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(1-oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(1-oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cnc(NC2CCOC23CCCC3)cn1.
What is the InChIKey of 5-(1-oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GBUXUXVHTYWCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3.C2HF3O2/c17-12(18)9-7-15-11(8-14-9)16-10-3-6-19-13(10)4-1-2-5-13;3-2(4,5)1(6)7/h7-8,10H,1-6H2,(H,15,16)(H,17,18);(H,6,7).
What are the key properties of 5-(1-oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
5-(1-oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 377.32 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167779663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).