4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)

C24H26F9N5O7 — CID 118747033

IUPAC4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCOC3(CCN(c4ncccn4)CC3)C2)nc1
InChIInChI=1S/C18H23N5O.3C2HF3O2/c1-2-7-19-16(4-1)14-22-12-13-24-18(15-22)5-10-23(11-6-18)17-20-8-3-9-21-17;3*3-2(4,5)1(6)7/h1-4,7-9H,5-6,10-15H2;3*(H,6,7)
InChIKeyKNWHYBJHJBMXIA-UHFFFAOYSA-N
MW667.48 g/mol
LogP3.64
Rot. Bonds3

About 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)

4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747033) has the molecular formula C24H26F9N5O7 and a molecular weight of 667.48 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747033
Molecular FormulaC24H26F9N5O7
Molecular Weight667.48 g/mol
Exact Mass667.17
IUPAC Name4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCOC3(CCN(c4ncccn4)CC3)C2)nc1
InChIInChI=1S/C18H23N5O.3C2HF3O2/c1-2-7-19-16(4-1)14-22-12-13-24-18(15-22)5-10-23(11-6-18)17-20-8-3-9-21-17;3*3-2(4,5)1(6)7/h1-4,7-9H,5-6,10-15H2;3*(H,6,7)
InChIKeyKNWHYBJHJBMXIA-UHFFFAOYSA-N
XLogP3.64
TPSA166.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.48
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) (CID 118747033) is 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCOC3(CCN(c4ncccn4)CC3)C2)nc1.
What is the InChIKey of 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is KNWHYBJHJBMXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O.3C2HF3O2/c1-2-7-19-16(4-1)14-22-12-13-24-18(15-22)5-10-23(11-6-18)17-20-8-3-9-21-17;3*3-2(4,5)1(6)7/h1-4,7-9H,5-6,10-15H2;3*(H,6,7).
What are the key properties of 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 667.48 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).