3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C18H22F3N5O3 — CID 155833877

IUPAC3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2COC3(CCN(c4ncccn4)CC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O.C2HF3O2/c1-20-11-14(10-19-20)13-9-16(22-12-13)3-7-21(8-4-16)15-17-5-2-6-18-15;3-2(4,5)1(6)7/h2,5-6,10-11,13H,3-4,7-9,12H2,1H3;(H,6,7)
InChIKeyOUFCVTUSPGLRJD-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.39
Rot. Bonds2

About 3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155833877) has the molecular formula C18H22F3N5O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155833877
Molecular FormulaC18H22F3N5O3
Molecular Weight413.40 g/mol
Exact Mass413.17
IUPAC Name3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2COC3(CCN(c4ncccn4)CC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O.C2HF3O2/c1-20-11-14(10-19-20)13-9-16(22-12-13)3-7-21(8-4-16)15-17-5-2-6-18-15;3-2(4,5)1(6)7/h2,5-6,10-11,13H,3-4,7-9,12H2,1H3;(H,6,7)
InChIKeyOUFCVTUSPGLRJD-UHFFFAOYSA-N
XLogP2.39
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-Methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
CID 134076674
4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine;2,2,2-trifluoroacetic acid
CID 155840545
2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
CID 155847964
3-Pyrimidin-5-yl-8-(thiadiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155856433
9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155865676
N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155868925
N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 171672867
9-[(1-Methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171686050
(3S)-3-(1-methylpyrazol-4-yl)-8-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 95042848
(3R)-3-(1-methylpyrazol-4-yl)-8-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 95042849
(3S)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 97487184
(3R)-3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 97487187

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155833877) is 3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cn1cc(C2COC3(CCN(c4ncccn4)CC3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is OUFCVTUSPGLRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O.C2HF3O2/c1-20-11-14(10-19-20)13-9-16(22-12-13)3-7-21(8-4-16)15-17-5-2-6-18-15;3-2(4,5)1(6)7/h2,5-6,10-11,13H,3-4,7-9,12H2,1H3;(H,6,7).
What are the key properties of 3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 413.40 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).