7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C21H28F6N6O5 — CID 155830817

IUPAC7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CCN(C)C2(C1)CN(c1cc(C)nc3ncnn13)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6O.2C2HF3O2/c1-4-24-9-14-5-6-21(3)17(8-14)10-22(11-17)15-7-13(2)20-16-18-12-19-23(15)16;2*3-2(4,5)1(6)7/h7,12,14H,4-6,8-11H2,1-3H3;2*(H,6,7)
InChIKeyMNVCGOUVKSWPQQ-UHFFFAOYSA-N
MW558.48 g/mol
LogP2.64
Rot. Bonds4

About 7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)

7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830817) has the molecular formula C21H28F6N6O5 and a molecular weight of 558.48 g/mol. Its IUPAC name is 7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830817
Molecular FormulaC21H28F6N6O5
Molecular Weight558.48 g/mol
Exact Mass558.20
IUPAC Name7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CCN(C)C2(C1)CN(c1cc(C)nc3ncnn13)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6O.2C2HF3O2/c1-4-24-9-14-5-6-21(3)17(8-14)10-22(11-17)15-7-13(2)20-16-18-12-19-23(15)16;2*3-2(4,5)1(6)7/h7,12,14H,4-6,8-11H2,1-3H3;2*(H,6,7)
InChIKeyMNVCGOUVKSWPQQ-UHFFFAOYSA-N
XLogP2.64
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

Ethyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
CID 47053010
ethyl (3R)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
CID 94180687
ethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
CID 94180688
5-Methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
CID 122106764
7-[3-(Ethoxymethyl)piperidin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 132475047
methyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
CID 133326594
1-[1-[5-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]ethanol
CID 133397897
Methyl 2-methyl-2-[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]propanoate
CID 133444438
[4,4-Difluoro-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]methanol
CID 138043477
8-Methoxy-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155842710
7-[5-(Cyclopropylmethyl)-8-(ethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 155842732
6-[8-(Cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid)
CID 155847055

Frequently Asked Questions

What is the IUPAC name of 7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 155830817) is 7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid) is CCOCC1CCN(C)C2(C1)CN(c1cc(C)nc3ncnn13)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MNVCGOUVKSWPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O.2C2HF3O2/c1-4-24-9-14-5-6-21(3)17(8-14)10-22(11-17)15-7-13(2)20-16-18-12-19-23(15)16;2*3-2(4,5)1(6)7/h7,12,14H,4-6,8-11H2,1-3H3;2*(H,6,7).
What are the key properties of 7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.48 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).