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

C22H30F3N5O4 — CID 155855933

IUPAC2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2CC3(CC(CCOc4nccc(C)n4)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O2.C2HF3O2/c1-3-25-13-18(11-22-25)12-24-14-20(15-24)10-17(6-9-27-20)5-8-26-19-21-7-4-16(2)23-19;3-2(4,5)1(6)7/h4,7,11,13,17H,3,5-6,8-10,12,14-15H2,1-2H3;(H,6,7)
InChIKeyGREMTYKVFDRWGN-UHFFFAOYSA-N
MW485.51 g/mol
LogP3.08
Rot. Bonds7

About 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

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 (PubChem CID 155855933) has the molecular formula C22H30F3N5O4 and a molecular weight of 485.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155855933
Molecular FormulaC22H30F3N5O4
Molecular Weight485.51 g/mol
Exact Mass485.22
IUPAC Name2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2CC3(CC(CCOc4nccc(C)n4)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O2.C2HF3O2/c1-3-25-13-18(11-22-25)12-24-14-20(15-24)10-17(6-9-27-20)5-8-26-19-21-7-4-16(2)23-19;3-2(4,5)1(6)7/h4,7,11,13,17H,3,5-6,8-10,12,14-15H2,1-2H3;(H,6,7)
InChIKeyGREMTYKVFDRWGN-UHFFFAOYSA-N
XLogP3.08
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[(1-Methylpyrazol-4-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155832917
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
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
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
8-(4-Methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155864156
(8R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124232513
(8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124232514
(8S)-8-(4-methylpyrimidin-2-yl)oxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane
CID 124243492
(8R)-8-(4-methylpyrimidin-2-yl)oxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane
CID 124243493
(8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane
CID 124246111

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(CN2CC3(CC(CCOc4nccc(C)n4)CCO3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is GREMTYKVFDRWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2.C2HF3O2/c1-3-25-13-18(11-22-25)12-24-14-20(15-24)10-17(6-9-27-20)5-8-26-19-21-7-4-16(2)23-19;3-2(4,5)1(6)7/h4,7,11,13,17H,3,5-6,8-10,12,14-15H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 485.51 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155855933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).