2-(5-ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C19H23F3N4O2S — CID 118745458

IUPAC2-(5-ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CC3(CCN(Cc4ccsc4)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4S.C2HF3O2/c1-2-14-7-18-16(19-8-14)21-12-17(13-21)4-5-20(11-17)9-15-3-6-22-10-15;3-2(4,5)1(6)7/h3,6-8,10H,2,4-5,9,11-13H2,1H3;(H,6,7)
InChIKeyKBOFUIRPJJJBLU-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.45
Rot. Bonds4

About 2-(5-ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-(5-ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 118745458) has the molecular formula C19H23F3N4O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-(5-ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID118745458
Molecular FormulaC19H23F3N4O2S
Molecular Weight428.48 g/mol
Exact Mass428.15
IUPAC Name2-(5-ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CC3(CCN(Cc4ccsc4)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4S.C2HF3O2/c1-2-14-7-18-16(19-8-14)21-12-17(13-21)4-5-20(11-17)9-15-3-6-22-10-15;3-2(4,5)1(6)7/h3,6-8,10H,2,4-5,9,11-13H2,1H3;(H,6,7)
InChIKeyKBOFUIRPJJJBLU-UHFFFAOYSA-N
XLogP3.45
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 118745458) is 2-(5-ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is CCc1cnc(N2CC3(CCN(Cc4ccsc4)C3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is KBOFUIRPJJJBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S.C2HF3O2/c1-2-14-7-18-16(19-8-14)21-12-17(13-21)4-5-20(11-17)9-15-3-6-22-10-15;3-2(4,5)1(6)7/h3,6-8,10H,2,4-5,9,11-13H2,1H3;(H,6,7).
What are the key properties of 2-(5-ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
2-(5-ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 428.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).