8-(4-methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C20H23F3N4O4 — CID 171693746

IUPAC8-(4-methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC2CCOC3(C2)CN(Cc2ccccn2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2.C2HF3O2/c1-14-5-8-20-17(21-14)24-16-6-9-23-18(10-16)12-22(13-18)11-15-4-2-3-7-19-15;3-2(4,5)1(6)7/h2-5,7-8,16H,6,9-13H2,1H3;(H,6,7)
InChIKeyGBRSGSZLCUDUFM-UHFFFAOYSA-N
MW440.42 g/mol
LogP2.63
Rot. Bonds4

About 8-(4-methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

8-(4-methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 171693746) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is 8-(4-methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(4-methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID171693746
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC Name8-(4-methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC2CCOC3(C2)CN(Cc2ccccn2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2.C2HF3O2/c1-14-5-8-20-17(21-14)24-16-6-9-23-18(10-16)12-22(13-18)11-15-4-2-3-7-19-15;3-2(4,5)1(6)7/h2-5,7-8,16H,6,9-13H2,1H3;(H,6,7)
InChIKeyGBRSGSZLCUDUFM-UHFFFAOYSA-N
XLogP2.63
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
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 ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(4-methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 171693746) is 8-(4-methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(4-methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(4-methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cc1ccnc(OC2CCOC3(C2)CN(Cc2ccccn2)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(4-methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is GBRSGSZLCUDUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.C2HF3O2/c1-14-5-8-20-17(21-14)24-16-6-9-23-18(10-16)12-22(13-18)11-15-4-2-3-7-19-15;3-2(4,5)1(6)7/h2-5,7-8,16H,6,9-13H2,1H3;(H,6,7).
What are the key properties of 8-(4-methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
8-(4-methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 440.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylpyrimidin-2-yl)oxy-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).