10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

C18H24F3N3O5S — CID 118744269

IUPAC10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCOCC2(CCN(c3ccccn3)C2)C1
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c20-23(21,14-4-5-14)19-9-10-22-13-16(12-19)6-8-18(11-16)15-3-1-2-7-17-15;3-2(4,5)1(6)7/h1-3,7,14H,4-6,8-13H2;(H,6,7)
InChIKeyUMESKXIDJQGYNM-UHFFFAOYSA-N
MW451.47 g/mol
LogP1.74
Rot. Bonds3

About 10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118744269) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is 10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID118744269
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Name10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCOCC2(CCN(c3ccccn3)C2)C1
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c20-23(21,14-4-5-14)19-9-10-22-13-16(12-19)6-8-18(11-16)15-3-1-2-7-17-15;3-2(4,5)1(6)7/h1-3,7,14H,4-6,8-13H2;(H,6,7)
InChIKeyUMESKXIDJQGYNM-UHFFFAOYSA-N
XLogP1.74
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

10-Ethylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118743872
10-Methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118743874
10-Cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118744270
10-Propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118744274
7-Cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118742780
4-Ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118743533
4-Propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118743857
2-Ethylsulfonyl-11-pyridin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743859
10-Ethylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 118743871
10-Methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 118743873
N,N-dimethyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 118744042
9-Propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744267

Frequently Asked Questions

What is the IUPAC name of 10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 118744269) is 10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCOCC2(CCN(c3ccccn3)C2)C1.
What is the InChIKey of 10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is UMESKXIDJQGYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S.C2HF3O2/c20-23(21,14-4-5-14)19-9-10-22-13-16(12-19)6-8-18(11-16)15-3-1-2-7-17-15;3-2(4,5)1(6)7/h1-3,7,14H,4-6,8-13H2;(H,6,7).
What are the key properties of 10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 451.47 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).