8-[(1-methylpyrazol-3-yl)methyl]-N-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C19H25F3N6O3 — CID 118742611

IUPAC8-[(1-methylpyrazol-3-yl)methyl]-N-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCn1ccc(CN2CCC3(CC2)CC(Nc2cnccn2)CO3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-22-7-2-14(21-22)12-23-8-3-17(4-9-23)10-15(13-24-17)20-16-11-18-5-6-19-16;3-2(4,5)1(6)7/h2,5-7,11,15H,3-4,8-10,12-13H2,1H3,(H,19,20);(H,6,7)
InChIKeyXCCXPXRKXSBQIL-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.08
Rot. Bonds4

About 8-[(1-methylpyrazol-3-yl)methyl]-N-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

8-[(1-methylpyrazol-3-yl)methyl]-N-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 118742611) has the molecular formula C19H25F3N6O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 8-[(1-methylpyrazol-3-yl)methyl]-N-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(1-methylpyrazol-3-yl)methyl]-N-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID118742611
Molecular FormulaC19H25F3N6O3
Molecular Weight442.44 g/mol
Exact Mass442.19
IUPAC Name8-[(1-methylpyrazol-3-yl)methyl]-N-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCn1ccc(CN2CCC3(CC2)CC(Nc2cnccn2)CO3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-22-7-2-14(21-22)12-23-8-3-17(4-9-23)10-15(13-24-17)20-16-11-18-5-6-19-16;3-2(4,5)1(6)7/h2,5-7,11,15H,3-4,8-10,12-13H2,1H3,(H,19,20);(H,6,7)
InChIKeyXCCXPXRKXSBQIL-UHFFFAOYSA-N
XLogP2.08
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylpyrazol-3-yl)methyl]-N-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(1-methylpyrazol-3-yl)methyl]-N-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 118742611) is 8-[(1-methylpyrazol-3-yl)methyl]-N-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(1-methylpyrazol-3-yl)methyl]-N-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(1-methylpyrazol-3-yl)methyl]-N-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is Cn1ccc(CN2CCC3(CC2)CC(Nc2cnccn2)CO3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1-methylpyrazol-3-yl)methyl]-N-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XCCXPXRKXSBQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.C2HF3O2/c1-22-7-2-14(21-22)12-23-8-3-17(4-9-23)10-15(13-24-17)20-16-11-18-5-6-19-16;3-2(4,5)1(6)7/h2,5-7,11,15H,3-4,8-10,12-13H2,1H3,(H,19,20);(H,6,7).
What are the key properties of 8-[(1-methylpyrazol-3-yl)methyl]-N-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
8-[(1-methylpyrazol-3-yl)methyl]-N-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylpyrazol-3-yl)methyl]-N-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).