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

C17H18F4N4O2S — CID 118745154

IUPAC2-(5-fluoropyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CC3(CCN(Cc4ccsc4)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17FN4S.C2HF3O2/c16-13-5-17-14(18-6-13)20-10-15(11-20)2-3-19(9-15)7-12-1-4-21-8-12;3-2(4,5)1(6)7/h1,4-6,8H,2-3,7,9-11H2;(H,6,7)
InChIKeyGJYZWAVUDRCSNI-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.02
Rot. Bonds3

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

2-(5-fluoropyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 118745154) has the molecular formula C17H18F4N4O2S and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-fluoropyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID118745154
Molecular FormulaC17H18F4N4O2S
Molecular Weight418.42 g/mol
Exact Mass418.11
IUPAC Name2-(5-fluoropyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CC3(CCN(Cc4ccsc4)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17FN4S.C2HF3O2/c16-13-5-17-14(18-6-13)20-10-15(11-20)2-3-19(9-15)7-12-1-4-21-8-12;3-2(4,5)1(6)7/h1,4-6,8H,2-3,7,9-11H2;(H,6,7)
InChIKeyGJYZWAVUDRCSNI-UHFFFAOYSA-N
XLogP3.02
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-fluoropyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 118745154) is 2-(5-fluoropyrimidin-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-fluoropyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-fluoropyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Fc1cnc(N2CC3(CCN(Cc4ccsc4)C3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-fluoropyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is GJYZWAVUDRCSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4S.C2HF3O2/c16-13-5-17-14(18-6-13)20-10-15(11-20)2-3-19(9-15)7-12-1-4-21-8-12;3-2(4,5)1(6)7/h1,4-6,8H,2-3,7,9-11H2;(H,6,7).
What are the key properties of 2-(5-fluoropyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
2-(5-fluoropyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 418.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoropyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).