1-[(1-methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H25F3N6O2 — CID 155835658

IUPAC1-[(1-methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCCC23CCN(c2ncccn2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6.C2HF3O2/c1-21-13-15(12-20-21)14-23-9-2-4-17(23)5-10-22(11-6-17)16-18-7-3-8-19-16;3-2(4,5)1(6)7/h3,7-8,12-13H,2,4-6,9-11,14H2,1H3;(H,6,7)
InChIKeyRKLKAUBBUZFVGX-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.48
Rot. Bonds3

About 1-[(1-methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

1-[(1-methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155835658) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(1-methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155835658
Molecular FormulaC19H25F3N6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC Name1-[(1-methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCCC23CCN(c2ncccn2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6.C2HF3O2/c1-21-13-15(12-20-21)14-23-9-2-4-17(23)5-10-22(11-6-17)16-18-7-3-8-19-16;3-2(4,5)1(6)7/h3,7-8,12-13H,2,4-6,9-11,14H2,1H3;(H,6,7)
InChIKeyRKLKAUBBUZFVGX-UHFFFAOYSA-N
XLogP2.48
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6,6-Difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane
CID 118745916
1-Ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742700
1-(3-Methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742706
1-(2-Methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742720
8-[(3-Methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742729
8-[(1-Methylimidazol-2-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742739
8-(6-Methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742766
6,6-Difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743282
6,6-Difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745915
8-[(1-Methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746186
6,6-Difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746337
3-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746398

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155835658) is 1-[(1-methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(1-methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCCC23CCN(c2ncccn2)CC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(1-methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is RKLKAUBBUZFVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.C2HF3O2/c1-21-13-15(12-20-21)14-23-9-2-4-17(23)5-10-22(11-6-17)16-18-7-3-8-19-16;3-2(4,5)1(6)7/h3,7-8,12-13H,2,4-6,9-11,14H2,1H3;(H,6,7).
What are the key properties of 1-[(1-methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
1-[(1-methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 426.44 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-4-yl)methyl]-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).