8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C20H27F3N6O3 — CID 118743754

IUPAC8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCC3(CC2)CC(Nc2ncccn2)CO3)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.C2HF3O2/c1-14-10-15(22-23(14)2)12-24-8-4-18(5-9-24)11-16(13-25-18)21-17-19-6-3-7-20-17;3-2(4,5)1(6)7/h3,6-7,10,16H,4-5,8-9,11-13H2,1-2H3,(H,19,20,21);(H,6,7)
InChIKeyTXEDEOZBZYLXIC-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.39
Rot. Bonds4

About 8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 118743754) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is 8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID118743754
Molecular FormulaC20H27F3N6O3
Molecular Weight456.47 g/mol
Exact Mass456.21
IUPAC Name8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCC3(CC2)CC(Nc2ncccn2)CO3)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.C2HF3O2/c1-14-10-15(22-23(14)2)12-24-8-4-18(5-9-24)11-16(13-25-18)21-17-19-6-3-7-20-17;3-2(4,5)1(6)7/h3,6-7,10,16H,4-5,8-9,11-13H2,1-2H3,(H,19,20,21);(H,6,7)
InChIKeyTXEDEOZBZYLXIC-UHFFFAOYSA-N
XLogP2.39
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 118743754) is 8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is Cc1cc(CN2CCC3(CC2)CC(Nc2ncccn2)CO3)nn1C.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is TXEDEOZBZYLXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.C2HF3O2/c1-14-10-15(22-23(14)2)12-24-8-4-18(5-9-24)11-16(13-25-18)21-17-19-6-3-7-20-17;3-2(4,5)1(6)7/h3,6-7,10,16H,4-5,8-9,11-13H2,1-2H3,(H,19,20,21);(H,6,7).
What are the key properties of 8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).