9-cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C17H22F4N4O5S — CID 155829093

IUPAC9-cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2
InChIInChI=1S/C15H21FN4O3S.C2HF3O2/c16-12-9-17-14(18-10-12)19-7-8-23-15(11-19)3-5-20(6-4-15)24(21,22)13-1-2-13;3-2(4,5)1(6)7/h9-10,13H,1-8,11H2;(H,6,7)
InChIKeyHSAZCEOUSRLPLM-UHFFFAOYSA-N
MW470.45 g/mol
LogP1.41
Rot. Bonds3

About 9-cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155829093) has the molecular formula C17H22F4N4O5S and a molecular weight of 470.45 g/mol. Its IUPAC name is 9-cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155829093
Molecular FormulaC17H22F4N4O5S
Molecular Weight470.45 g/mol
Exact Mass470.12
IUPAC Name9-cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2
InChIInChI=1S/C15H21FN4O3S.C2HF3O2/c16-12-9-17-14(18-10-12)19-7-8-23-15(11-19)3-5-20(6-4-15)24(21,22)13-1-2-13;3-2(4,5)1(6)7/h9-10,13H,1-8,11H2;(H,6,7)
InChIKeyHSAZCEOUSRLPLM-UHFFFAOYSA-N
XLogP1.41
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(5-Fluoropyrimidin-2-yl)-4-propylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739085
4-Ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739113
4-Cyclopropylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131650300
2-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 118743009
4-(5-Fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97372305
9-Ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97451027
4-(5-Fluoropyrimidin-2-yl)-9-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97451028
9-Cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97451029
(6R)-4-cyclopropylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492277
(6S)-4-cyclopropylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492278
(6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492281
(6R)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492282

Frequently Asked Questions

What is the IUPAC name of 9-cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155829093) is 9-cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2.
What is the InChIKey of 9-cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is HSAZCEOUSRLPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O3S.C2HF3O2/c16-12-9-17-14(18-10-12)19-7-8-23-15(11-19)3-5-20(6-4-15)24(21,22)13-1-2-13;3-2(4,5)1(6)7/h9-10,13H,1-8,11H2;(H,6,7).
What are the key properties of 9-cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).