1-[(1-methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C17H21F3N6O2 — CID 155835649

IUPAC1-[(1-methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCn1ccc(CN2CCC23CCN(c2ncccn2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N6.C2HF3O2/c1-19-8-3-13(18-19)11-21-10-5-15(21)4-9-20(12-15)14-16-6-2-7-17-14;3-2(4,5)1(6)7/h2-3,6-8H,4-5,9-12H2,1H3;(H,6,7)
InChIKeyQOLVEWQHYHIZOE-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.70
Rot. Bonds3

About 1-[(1-methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

1-[(1-methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155835649) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(1-methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155835649
Molecular FormulaC17H21F3N6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name1-[(1-methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCn1ccc(CN2CCC23CCN(c2ncccn2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N6.C2HF3O2/c1-19-8-3-13(18-19)11-21-10-5-15(21)4-9-20(12-15)14-16-6-2-7-17-14;3-2(4,5)1(6)7/h2-3,6-8H,4-5,9-12H2,1H3;(H,6,7)
InChIKeyQOLVEWQHYHIZOE-UHFFFAOYSA-N
XLogP1.70
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 95350260
3-(Imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
CID 118742810
(1-Methylpyrazol-3-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744476
8-[(1-Methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746459
(1-Methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid
CID 66661118
tert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid
CID 175564613
Tert-butyl-[5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid
CID 175564615
2-[2-[(4-Methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 53623999
2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 95350259
(4S)-1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane
CID 97397695
(4R)-1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane
CID 97397696
1-[(1-Methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane
CID 131658574

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(1-methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155835649) is 1-[(1-methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(1-methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(1-methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Cn1ccc(CN2CCC23CCN(c2ncccn2)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(1-methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is QOLVEWQHYHIZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6.C2HF3O2/c1-19-8-3-13(18-19)11-21-10-5-15(21)4-9-20(12-15)14-16-6-2-7-17-14;3-2(4,5)1(6)7/h2-3,6-8H,4-5,9-12H2,1H3;(H,6,7).
What are the key properties of 1-[(1-methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
1-[(1-methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 398.39 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).