2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C19H24F3N5O4 — CID 155832549

IUPAC2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CC3(CC(Oc4ncccn4)CCO3)C2)n(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.C2HF3O2/c1-13-8-14(21(2)20-13)10-22-11-17(12-22)9-15(4-7-23-17)24-16-18-5-3-6-19-16;3-2(4,5)1(6)7/h3,5-6,8,15H,4,7,9-12H2,1-2H3;(H,6,7)
InChIKeyQPRSIDYEPKSBPB-UHFFFAOYSA-N
MW443.43 g/mol
LogP1.96
Rot. Bonds4

About 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155832549) has the molecular formula C19H24F3N5O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155832549
Molecular FormulaC19H24F3N5O4
Molecular Weight443.43 g/mol
Exact Mass443.18
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CC3(CC(Oc4ncccn4)CCO3)C2)n(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.C2HF3O2/c1-13-8-14(21(2)20-13)10-22-11-17(12-22)9-15(4-7-23-17)24-16-18-5-3-6-19-16;3-2(4,5)1(6)7/h3,5-6,8,15H,4,7,9-12H2,1-2H3;(H,6,7)
InChIKeyQPRSIDYEPKSBPB-UHFFFAOYSA-N
XLogP1.96
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
(3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155831547
2-[(2,5-Dimethylpyrazol-3-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155834036
2-(6-Methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155836701
8-Methoxy-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155842710
N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155844273
2-[(1-Ethylpyrazol-4-yl)methyl]-8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155855933
8-(4-Methylpyrimidin-2-yl)oxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155860835
N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155862473
5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 167969223
8-(4-Methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 171693746
N-[[(7S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine
CID 124227648

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155832549) is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cc1cc(CN2CC3(CC(Oc4ncccn4)CCO3)C2)n(C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is QPRSIDYEPKSBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.C2HF3O2/c1-13-8-14(21(2)20-13)10-22-11-17(12-22)9-15(4-7-23-17)24-16-18-5-3-6-19-16;3-2(4,5)1(6)7/h3,5-6,8,15H,4,7,9-12H2,1-2H3;(H,6,7).
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 443.43 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).