8-cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H27F3N4O5S — CID 118743445

IUPAC8-cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(S(=O)(=O)C3CC3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3S.C2HF3O2/c1-24-12-14-11-17(13-21(14)16-18-7-2-8-19-16)5-9-20(10-6-17)25(22,23)15-3-4-15;3-2(4,5)1(6)7/h2,7-8,14-15H,3-6,9-13H2,1H3;(H,6,7)
InChIKeyZBAHQAZELBKCNA-UHFFFAOYSA-N
MW480.51 g/mol
LogP1.91
Rot. Bonds5

About 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118743445) has the molecular formula C19H27F3N4O5S and a molecular weight of 480.51 g/mol. Its IUPAC name is 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118743445
Molecular FormulaC19H27F3N4O5S
Molecular Weight480.51 g/mol
Exact Mass480.17
IUPAC Name8-cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(S(=O)(=O)C3CC3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3S.C2HF3O2/c1-24-12-14-11-17(13-21(14)16-18-7-2-8-19-16)5-9-20(10-6-17)25(22,23)15-3-4-15;3-2(4,5)1(6)7/h2,7-8,14-15H,3-6,9-13H2,1H3;(H,6,7)
InChIKeyZBAHQAZELBKCNA-UHFFFAOYSA-N
XLogP1.91
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118743445) is 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(S(=O)(=O)C3CC3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is ZBAHQAZELBKCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S.C2HF3O2/c1-24-12-14-11-17(13-21(14)16-18-7-2-8-19-16)5-9-20(10-6-17)25(22,23)15-3-4-15;3-2(4,5)1(6)7/h2,7-8,14-15H,3-6,9-13H2,1H3;(H,6,7).
What are the key properties of 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 480.51 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).