7-(5-fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C21H23F7N4O4S — CID 118746955

IUPAC7-(5-fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc(N2CCCC3(CCN(Cc4ccsc4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN4S.2C2HF3O2/c18-15-8-19-16(20-9-15)22-5-1-3-17(13-22)4-6-21(12-17)10-14-2-7-23-11-14;2*3-2(4,5)1(6)7/h2,7-9,11H,1,3-6,10,12-13H2;2*(H,6,7)
InChIKeyNJSZUSKALYSUFL-UHFFFAOYSA-N
MW560.49 g/mol
LogP4.44
Rot. Bonds3

About 7-(5-fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

7-(5-fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746955) has the molecular formula C21H23F7N4O4S and a molecular weight of 560.49 g/mol. Its IUPAC name is 7-(5-fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(5-fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746955
Molecular FormulaC21H23F7N4O4S
Molecular Weight560.49 g/mol
Exact Mass560.13
IUPAC Name7-(5-fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc(N2CCCC3(CCN(Cc4ccsc4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN4S.2C2HF3O2/c18-15-8-19-16(20-9-15)22-5-1-3-17(13-22)4-6-21(12-17)10-14-2-7-23-11-14;2*3-2(4,5)1(6)7/h2,7-9,11H,1,3-6,10,12-13H2;2*(H,6,7)
InChIKeyNJSZUSKALYSUFL-UHFFFAOYSA-N
XLogP4.44
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(5-fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118746955) is 7-(5-fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(5-fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(5-fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Fc1cnc(N2CCCC3(CCN(Cc4ccsc4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(5-fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NJSZUSKALYSUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4S.2C2HF3O2/c18-15-8-19-16(20-9-15)22-5-1-3-17(13-22)4-6-21(12-17)10-14-2-7-23-11-14;2*3-2(4,5)1(6)7/h2,7-9,11H,1,3-6,10,12-13H2;2*(H,6,7).
What are the key properties of 7-(5-fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
7-(5-fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.49 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).