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

C20H26F3N5O3 — CID 118742615

IUPAC8-[(1-methylpyrazol-3-yl)methyl]-N-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCn1ccc(CN2CCC3(CC2)CC(Nc2ccccn2)CO3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O.C2HF3O2/c1-22-9-5-15(21-22)13-23-10-6-18(7-11-23)12-16(14-24-18)20-17-4-2-3-8-19-17;3-2(4,5)1(6)7/h2-5,8-9,16H,6-7,10-14H2,1H3,(H,19,20);(H,6,7)
InChIKeyXMWQBDBQFCEPCY-UHFFFAOYSA-N
MW441.45 g/mol
LogP2.68
Rot. Bonds4

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

8-[(1-methylpyrazol-3-yl)methyl]-N-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 118742615) has the molecular formula C20H26F3N5O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 8-[(1-methylpyrazol-3-yl)methyl]-N-pyridin-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-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID118742615
Molecular FormulaC20H26F3N5O3
Molecular Weight441.45 g/mol
Exact Mass441.20
IUPAC Name8-[(1-methylpyrazol-3-yl)methyl]-N-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCn1ccc(CN2CCC3(CC2)CC(Nc2ccccn2)CO3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O.C2HF3O2/c1-22-9-5-15(21-22)13-23-10-6-18(7-11-23)12-16(14-24-18)20-17-4-2-3-8-19-17;3-2(4,5)1(6)7/h2-5,8-9,16H,6-7,10-14H2,1H3,(H,19,20);(H,6,7)
InChIKeyXMWQBDBQFCEPCY-UHFFFAOYSA-N
XLogP2.68
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylpyrazol-3-yl)methyl]-N-pyridin-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-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 118742615) is 8-[(1-methylpyrazol-3-yl)methyl]-N-pyridin-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-pyridin-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-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is Cn1ccc(CN2CCC3(CC2)CC(Nc2ccccn2)CO3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1-methylpyrazol-3-yl)methyl]-N-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XMWQBDBQFCEPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O.C2HF3O2/c1-22-9-5-15(21-22)13-23-10-6-18(7-11-23)12-16(14-24-18)20-17-4-2-3-8-19-17;3-2(4,5)1(6)7/h2-5,8-9,16H,6-7,10-14H2,1H3,(H,19,20);(H,6,7).
What are the key properties of 8-[(1-methylpyrazol-3-yl)methyl]-N-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
8-[(1-methylpyrazol-3-yl)methyl]-N-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 441.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylpyrazol-3-yl)methyl]-N-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).