2-(5-fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C20H22F7N5O5S — CID 118746865

IUPAC2-(5-fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc(N2CCCC3(COCCN(c4nccs4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20FN5OS.2C2HF3O2/c17-13-8-19-14(20-9-13)21-4-1-2-16(10-21)11-22(5-6-23-12-16)15-18-3-7-24-15;2*3-2(4,5)1(6)7/h3,7-9H,1-2,4-6,10-12H2;2*(H,6,7)
InChIKeyXQCVVJAYOWYZJJ-UHFFFAOYSA-N
MW577.48 g/mol
LogP3.46
Rot. Bonds2

About 2-(5-fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

2-(5-fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746865) has the molecular formula C20H22F7N5O5S and a molecular weight of 577.48 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(5-fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746865
Molecular FormulaC20H22F7N5O5S
Molecular Weight577.48 g/mol
Exact Mass577.12
IUPAC Name2-(5-fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc(N2CCCC3(COCCN(c4nccs4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20FN5OS.2C2HF3O2/c17-13-8-19-14(20-9-13)21-4-1-2-16(10-21)11-22(5-6-23-12-16)15-18-3-7-24-15;2*3-2(4,5)1(6)7/h3,7-9H,1-2,4-6,10-12H2;2*(H,6,7)
InChIKeyXQCVVJAYOWYZJJ-UHFFFAOYSA-N
XLogP3.46
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(5-fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 118746865) is 2-(5-fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(5-fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(5-fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is Fc1cnc(N2CCCC3(COCCN(c4nccs4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XQCVVJAYOWYZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5OS.2C2HF3O2/c17-13-8-19-14(20-9-13)21-4-1-2-16(10-21)11-22(5-6-23-12-16)15-18-3-7-24-15;2*3-2(4,5)1(6)7/h3,7-9H,1-2,4-6,10-12H2;2*(H,6,7).
What are the key properties of 2-(5-fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
2-(5-fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.48 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoropyrimidin-2-yl)-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).