8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C17H24F4N4O5S — CID 155828450

IUPAC8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(c3ncc(F)cn3)CC2)CN1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23FN4O3S.C2HF3O2/c1-23-10-13-7-15(11-20(13)24(2,21)22)3-5-19(6-4-15)14-17-8-12(16)9-18-14;3-2(4,5)1(6)7/h8-9,13H,3-7,10-11H2,1-2H3;(H,6,7)
InChIKeySJCORZLDMOXVIK-UHFFFAOYSA-N
MW472.46 g/mol
LogP1.52
Rot. Bonds4

About 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155828450) has the molecular formula C17H24F4N4O5S and a molecular weight of 472.46 g/mol. Its IUPAC name is 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155828450
Molecular FormulaC17H24F4N4O5S
Molecular Weight472.46 g/mol
Exact Mass472.14
IUPAC Name8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(c3ncc(F)cn3)CC2)CN1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23FN4O3S.C2HF3O2/c1-23-10-13-7-15(11-20(13)24(2,21)22)3-5-19(6-4-15)14-17-8-12(16)9-18-14;3-2(4,5)1(6)7/h8-9,13H,3-7,10-11H2,1-2H3;(H,6,7)
InChIKeySJCORZLDMOXVIK-UHFFFAOYSA-N
XLogP1.52
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-Cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743445
8-Ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743453
8-(Cyclopropylmethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746090
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
(3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 97474221
(3R)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 97474222
(2S)-8-(5-fluoropyrimidin-2-yl)-2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decane
CID 97476338
(2R)-8-(5-fluoropyrimidin-2-yl)-2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decane
CID 97476339
8-(5-Fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 131645403
8-(5-Fluoropyrimidin-2-yl)-2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decane
CID 131659139
8-(5-Fluoropyrimidin-2-yl)-2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decane
CID 133564597
4-(5-Fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155824550

Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155828450) is 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(c3ncc(F)cn3)CC2)CN1S(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is SJCORZLDMOXVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O3S.C2HF3O2/c1-23-10-13-7-15(11-20(13)24(2,21)22)3-5-19(6-4-15)14-17-8-12(16)9-18-14;3-2(4,5)1(6)7/h8-9,13H,3-7,10-11H2,1-2H3;(H,6,7).
What are the key properties of 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 472.46 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).