2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C19H29F3N4O2 — CID 155835579

IUPAC2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCCC2(CCN(c3cnccn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4.C2HF3O2/c1-15(2)13-20-9-3-4-17(14-20)5-10-21(11-6-17)16-12-18-7-8-19-16;3-2(4,5)1(6)7/h7-8,12,15H,3-6,9-11,13-14H2,1-2H3;(H,6,7)
InChIKeyLTHUPSUEKZMZKA-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.45
Rot. Bonds3

About 2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155835579) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155835579
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCCC2(CCN(c3cnccn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4.C2HF3O2/c1-15(2)13-20-9-3-4-17(14-20)5-10-21(11-6-17)16-12-18-7-8-19-16;3-2(4,5)1(6)7/h7-8,12,15H,3-6,9-11,13-14H2,1-2H3;(H,6,7)
InChIKeyLTHUPSUEKZMZKA-UHFFFAOYSA-N
XLogP3.45
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155835579) is 2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is CC(C)CN1CCCC2(CCN(c3cnccn3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is LTHUPSUEKZMZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.C2HF3O2/c1-15(2)13-20-9-3-4-17(14-20)5-10-21(11-6-17)16-12-18-7-8-19-16;3-2(4,5)1(6)7/h7-8,12,15H,3-6,9-11,13-14H2,1-2H3;(H,6,7).
What are the key properties of 2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 402.46 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).