11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid)

C25H28F9N5O7 — CID 118747107

IUPAC11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;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.c1cncc(CN2CCCC3(COCCN(c4cnccn4)C3)C2)c1
InChIInChI=1S/C19H25N5O.3C2HF3O2/c1-3-17(11-20-5-1)13-23-8-2-4-19(14-23)15-24(9-10-25-16-19)18-12-21-6-7-22-18;3*3-2(4,5)1(6)7/h1,3,5-7,11-12H,2,4,8-10,13-16H2;3*(H,6,7)
InChIKeyPTFMUXRWYUYMNA-UHFFFAOYSA-N
MW681.51 g/mol
LogP3.89
Rot. Bonds3

About 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid)

11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747107) has the molecular formula C25H28F9N5O7 and a molecular weight of 681.51 g/mol. Its IUPAC name is 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747107
Molecular FormulaC25H28F9N5O7
Molecular Weight681.51 g/mol
Exact Mass681.18
IUPAC Name11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;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.c1cncc(CN2CCCC3(COCCN(c4cnccn4)C3)C2)c1
InChIInChI=1S/C19H25N5O.3C2HF3O2/c1-3-17(11-20-5-1)13-23-8-2-4-19(14-23)15-24(9-10-25-16-19)18-12-21-6-7-22-18;3*3-2(4,5)1(6)7/h1,3,5-7,11-12H,2,4,8-10,13-16H2;3*(H,6,7)
InChIKeyPTFMUXRWYUYMNA-UHFFFAOYSA-N
XLogP3.89
TPSA166.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.51
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid) (CID 118747107) is 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;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.c1cncc(CN2CCCC3(COCCN(c4cnccn4)C3)C2)c1.
What is the InChIKey of 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is PTFMUXRWYUYMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.3C2HF3O2/c1-3-17(11-20-5-1)13-23-8-2-4-19(14-23)15-24(9-10-25-16-19)18-12-21-6-7-22-18;3*3-2(4,5)1(6)7/h1,3,5-7,11-12H,2,4,8-10,13-16H2;3*(H,6,7).
What are the key properties of 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid)?
11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 681.51 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).