(1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

C21H25F3N4O5 — CID 171693938

IUPAC(1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)N2CC3(C2)OCCC3CCOCc2ccncc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O3.C2HF3O2/c1-22-9-4-17(21-22)18(24)23-13-19(14-23)16(6-11-26-19)5-10-25-12-15-2-7-20-8-3-15;3-2(4,5)1(6)7/h2-4,7-9,16H,5-6,10-14H2,1H3;(H,6,7)
InChIKeyIHYWEONKTIXKCQ-UHFFFAOYSA-N
MW470.45 g/mol
LogP2.29
Rot. Bonds6

About (1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

(1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 171693938) has the molecular formula C21H25F3N4O5 and a molecular weight of 470.45 g/mol. Its IUPAC name is (1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID171693938
Molecular FormulaC21H25F3N4O5
Molecular Weight470.45 g/mol
Exact Mass470.18
IUPAC Name(1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)N2CC3(C2)OCCC3CCOCc2ccncc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O3.C2HF3O2/c1-22-9-4-17(21-22)18(24)23-13-19(14-23)16(6-11-26-19)5-10-25-12-15-2-7-20-8-3-15;3-2(4,5)1(6)7/h2-4,7-9,16H,5-6,10-14H2,1H3;(H,6,7)
InChIKeyIHYWEONKTIXKCQ-UHFFFAOYSA-N
XLogP2.29
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131654719
8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155831403
(6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124811684
(4-methylphenyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124822248
2-(4-methylphenyl)sulfonyl-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155868706
1,2-oxazol-4-yl-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155823446
8-(cyclopropylmethyl)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859513
8-[2-(pyridin-4-ylmethoxy)ethyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155854664
cyclobutyl-[8-[2-(pyridin-3-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155862417
pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155861072
[(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone
CID 124794370
cyclopropyl-[(4S)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124790316

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 171693938) is (1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cn1ccc(C(=O)N2CC3(C2)OCCC3CCOCc2ccncc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IHYWEONKTIXKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.C2HF3O2/c1-22-9-4-17(21-22)18(24)23-13-19(14-23)16(6-11-26-19)5-10-25-12-15-2-7-20-8-3-15;3-2(4,5)1(6)7/h2-4,7-9,16H,5-6,10-14H2,1H3;(H,6,7).
What are the key properties of (1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
(1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).