2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C17H23F3N4O4S — CID 118744482

IUPAC2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CCCN(c3ncccn3)C2)C1
InChIInChI=1S/C15H22N4O2S.C2HF3O2/c20-22(21,13-3-4-13)19-10-6-15(12-19)5-1-9-18(11-15)14-16-7-2-8-17-14;3-2(4,5)1(6)7/h2,7-8,13H,1,3-6,9-12H2;(H,6,7)
InChIKeyVSMOHNBEJHMGLC-UHFFFAOYSA-N
MW436.46 g/mol
LogP1.89
Rot. Bonds3

About 2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118744482) has the molecular formula C17H23F3N4O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118744482
Molecular FormulaC17H23F3N4O4S
Molecular Weight436.46 g/mol
Exact Mass436.14
IUPAC Name2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CCCN(c3ncccn3)C2)C1
InChIInChI=1S/C15H22N4O2S.C2HF3O2/c20-22(21,13-3-4-13)19-10-6-15(12-19)5-1-9-18(11-15)14-16-7-2-8-17-14;3-2(4,5)1(6)7/h2,7-8,13H,1,3-6,9-12H2;(H,6,7)
InChIKeyVSMOHNBEJHMGLC-UHFFFAOYSA-N
XLogP1.89
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118744482) is 2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CCCN(c3ncccn3)C2)C1.
What is the InChIKey of 2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is VSMOHNBEJHMGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S.C2HF3O2/c20-22(21,13-3-4-13)19-10-6-15(12-19)5-1-9-18(11-15)14-16-7-2-8-17-14;3-2(4,5)1(6)7/h2,7-8,13H,1,3-6,9-12H2;(H,6,7).
What are the key properties of 2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 436.46 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).