[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

C20H23F3N4O4 — CID 118744890

IUPAC[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2COC3(CCN(C(=O)c4ccccn4)CC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2.C2HF3O2/c1-21-12-15(11-20-21)14-10-18(24-13-14)5-8-22(9-6-18)17(23)16-4-2-3-7-19-16;3-2(4,5)1(6)7/h2-4,7,11-12,14H,5-6,8-10,13H2,1H3;(H,6,7)
InChIKeyWFVDIVOQAFADCK-UHFFFAOYSA-N
MW440.42 g/mol
LogP2.63
Rot. Bonds2

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

[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118744890) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118744890
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC Name[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2COC3(CCN(C(=O)c4ccccn4)CC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2.C2HF3O2/c1-21-12-15(11-20-21)14-10-18(24-13-14)5-8-22(9-6-18)17(23)16-4-2-3-7-19-16;3-2(4,5)1(6)7/h2-4,7,11-12,14H,5-6,8-10,13H2,1H3;(H,6,7)
InChIKeyWFVDIVOQAFADCK-UHFFFAOYSA-N
XLogP2.63
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 118740910
7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155835616
(5-methylpyrazin-2-yl)-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 134078916
[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745246
(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171696044
[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone
CID 131650153
1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 118744656
[3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155847515
[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 154566554
4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155844440
pyridin-2-yl-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97395040
3-methyl-9-(pyridine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155841325

Frequently Asked Questions

What is the IUPAC name of [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 118744890) is [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is Cn1cc(C2COC3(CCN(C(=O)c4ccccn4)CC3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WFVDIVOQAFADCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.C2HF3O2/c1-21-12-15(11-20-21)14-10-18(24-13-14)5-8-22(9-6-18)17(23)16-4-2-3-7-19-16;3-2(4,5)1(6)7/h2-4,7,11-12,14H,5-6,8-10,13H2,1H3;(H,6,7).
What are the key properties of [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 440.42 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).