2-(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid

C16H21F5N4O3 — CID 118744564

IUPAC2-(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCN1CCC(F)(F)C2(CCN(c3cnccn3)C2)C1
InChIInChI=1S/C14H20F2N4O.C2HF3O2/c15-14(16)2-5-19(7-8-21)10-13(14)1-6-20(11-13)12-9-17-3-4-18-12;3-2(4,5)1(6)7/h3-4,9,21H,1-2,5-8,10-11H2;(H,6,7)
InChIKeySBBBTRITNYRXTE-UHFFFAOYSA-N
MW412.36 g/mol
LogP1.64
Rot. Bonds3

About 2-(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid

2-(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid (PubChem CID 118744564) has the molecular formula C16H21F5N4O3 and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid
PubChem CID118744564
Molecular FormulaC16H21F5N4O3
Molecular Weight412.36 g/mol
Exact Mass412.15
IUPAC Name2-(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCN1CCC(F)(F)C2(CCN(c3cnccn3)C2)C1
InChIInChI=1S/C14H20F2N4O.C2HF3O2/c15-14(16)2-5-19(7-8-21)10-13(14)1-6-20(11-13)12-9-17-3-4-18-12;3-2(4,5)1(6)7/h3-4,9,21H,1-2,5-8,10-11H2;(H,6,7)
InChIKeySBBBTRITNYRXTE-UHFFFAOYSA-N
XLogP1.64
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid (CID 118744564) is 2-(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCCN1CCC(F)(F)C2(CCN(c3cnccn3)C2)C1.
What is the InChIKey of 2-(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is SBBBTRITNYRXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O.C2HF3O2/c15-14(16)2-5-19(7-8-21)10-13(14)1-6-20(11-13)12-9-17-3-4-18-12;3-2(4,5)1(6)7/h3-4,9,21H,1-2,5-8,10-11H2;(H,6,7).
What are the key properties of 2-(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid?
2-(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 412.36 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).