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

C15H20F4N4O5S — CID 155824550

IUPAC4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19FN4O3S.C2HF3O2/c1-22(19,20)18-4-2-13(3-5-18)10-17(6-7-21-13)12-15-8-11(14)9-16-12;3-2(4,5)1(6)7/h8-9H,2-7,10H2,1H3;(H,6,7)
InChIKeyBVQYCICIBVSQKC-UHFFFAOYSA-N
MW444.41 g/mol
LogP0.88
Rot. Bonds2

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

4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155824550) has the molecular formula C15H20F4N4O5S and a molecular weight of 444.41 g/mol. Its IUPAC name is 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155824550
Molecular FormulaC15H20F4N4O5S
Molecular Weight444.41 g/mol
Exact Mass444.11
IUPAC Name4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19FN4O3S.C2HF3O2/c1-22(19,20)18-4-2-13(3-5-18)10-17(6-7-21-13)12-15-8-11(14)9-16-12;3-2(4,5)1(6)7/h8-9H,2-7,10H2,1H3;(H,6,7)
InChIKeyBVQYCICIBVSQKC-UHFFFAOYSA-N
XLogP0.88
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(5-Fluoropyrimidin-2-yl)-4-propylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739085
8-(5-Fluoropyrimidin-2-yl)-4-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739111
4-Ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739113
8-Methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742777
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
(6S)-8-(5-fluoropyrimidin-2-yl)-4-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492279
(6R)-8-(5-fluoropyrimidin-2-yl)-4-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492280
(6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492281

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155824550) is 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is BVQYCICIBVSQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O3S.C2HF3O2/c1-22(19,20)18-4-2-13(3-5-18)10-17(6-7-21-13)12-15-8-11(14)9-16-12;3-2(4,5)1(6)7/h8-9H,2-7,10H2,1H3;(H,6,7).
What are the key properties of 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 444.41 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).