3-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

C26H30F9N5O7 — CID 118747095

IUPAC3-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
SMILESCOCC1CC2(CCN(Cc3ccccn3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N5O.3C2HF3O2/c1-26-15-18-13-20(16-25(18)19-22-9-4-10-23-19)6-11-24(12-7-20)14-17-5-2-3-8-21-17;3*3-2(4,5)1(6)7/h2-5,8-10,18H,6-7,11-16H2,1H3;3*(H,6,7)
InChIKeyWLKMZQRMKMGMFN-UHFFFAOYSA-N
MW695.54 g/mol
LogP4.28
Rot. Bonds5

About 3-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

3-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747095) has the molecular formula C26H30F9N5O7 and a molecular weight of 695.54 g/mol. Its IUPAC name is 3-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747095
Molecular FormulaC26H30F9N5O7
Molecular Weight695.54 g/mol
Exact Mass695.20
IUPAC Name3-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
SMILESCOCC1CC2(CCN(Cc3ccccn3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N5O.3C2HF3O2/c1-26-15-18-13-20(16-25(18)19-22-9-4-10-23-19)6-11-24(12-7-20)14-17-5-2-3-8-21-17;3*3-2(4,5)1(6)7/h2-5,8-10,18H,6-7,11-16H2,1H3;3*(H,6,7)
InChIKeyWLKMZQRMKMGMFN-UHFFFAOYSA-N
XLogP4.28
TPSA166.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.54
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 118747095) is 3-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is COCC1CC2(CCN(Cc3ccccn3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is WLKMZQRMKMGMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.3C2HF3O2/c1-26-15-18-13-20(16-25(18)19-22-9-4-10-23-19)6-11-24(12-7-20)14-17-5-2-3-8-21-17;3*3-2(4,5)1(6)7/h2-5,8-10,18H,6-7,11-16H2,1H3;3*(H,6,7).
What are the key properties of 3-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
3-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 695.54 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).