2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C20H25F3N4O4 — CID 171695335

IUPAC2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2CC3(CC(Oc4ccccn4)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.C2HF3O2/c1-2-22-12-15(10-20-22)11-21-13-18(14-21)9-16(6-8-23-18)24-17-5-3-4-7-19-17;3-2(4,5)1(6)7/h3-5,7,10,12,16H,2,6,8-9,11,13-14H2,1H3;(H,6,7)
InChIKeyIHLCRSRQZCOQHC-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.74
Rot. Bonds5

About 2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 171695335) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID171695335
Molecular FormulaC20H25F3N4O4
Molecular Weight442.44 g/mol
Exact Mass442.18
IUPAC Name2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2CC3(CC(Oc4ccccn4)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.C2HF3O2/c1-2-22-12-15(10-20-22)11-21-13-18(14-21)9-16(6-8-23-18)24-17-5-3-4-7-19-17;3-2(4,5)1(6)7/h3-5,7,10,12,16H,2,6,8-9,11,13-14H2,1H3;(H,6,7)
InChIKeyIHLCRSRQZCOQHC-UHFFFAOYSA-N
XLogP2.74
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155862353
1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid
CID 155868688
2-propylsulfonyl-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155865494
2-cyclopropyl-1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155869247
(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155839005
8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane
CID 131646131
2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155860800
(2-methoxy-3-pyridinyl)-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155827055
8-pyrazin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155830651
2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155847642
8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155833354
8-pyridin-2-yloxy-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155830645

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 171695335) is 2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-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-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is CCn1cc(CN2CC3(CC(Oc4ccccn4)CCO3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is IHLCRSRQZCOQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.C2HF3O2/c1-2-22-12-15(10-20-22)11-21-13-18(14-21)9-16(6-8-23-18)24-17-5-3-4-7-19-17;3-2(4,5)1(6)7/h3-5,7,10,12,16H,2,6,8-9,11,13-14H2,1H3;(H,6,7).
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).