(1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid

C16H23F3N4O5S — CID 171697278

IUPAC(1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@@]23CN(Cc4cnn(C)c4)C[C@@H](C[C@@H]2S1(=O)=O)O3.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O3S.C2HF3O2/c1-3-18-10-14-9-17(7-11-5-15-16(2)6-11)8-12(21-14)4-13(14)22(18,19)20;3-2(4,5)1(6)7/h5-6,12-13H,3-4,7-10H2,1-2H3;(H,6,7)/t12-,13+,14+;/m1./s1
InChIKeyJLJNNMGNRMZBCO-UDYGKFQRSA-N
MW440.44 g/mol
LogP0.43
Rot. Bonds3

About (1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid

(1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 171697278) has the molecular formula C16H23F3N4O5S and a molecular weight of 440.44 g/mol. Its IUPAC name is (1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid
PubChem CID171697278
Molecular FormulaC16H23F3N4O5S
Molecular Weight440.44 g/mol
Exact Mass440.13
IUPAC Name(1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@@]23CN(Cc4cnn(C)c4)C[C@@H](C[C@@H]2S1(=O)=O)O3.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O3S.C2HF3O2/c1-3-18-10-14-9-17(7-11-5-15-16(2)6-11)8-12(21-14)4-13(14)22(18,19)20;3-2(4,5)1(6)7/h5-6,12-13H,3-4,7-10H2,1-2H3;(H,6,7)/t12-,13+,14+;/m1./s1
InChIKeyJLJNNMGNRMZBCO-UDYGKFQRSA-N
XLogP0.43
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid (CID 171697278) is (1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid is CCN1C[C@@]23CN(Cc4cnn(C)c4)C[C@@H](C[C@@H]2S1(=O)=O)O3.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is JLJNNMGNRMZBCO-UDYGKFQRSA-N. The full InChI is InChI=1S/C14H22N4O3S.C2HF3O2/c1-3-18-10-14-9-17(7-11-5-15-16(2)6-11)8-12(21-14)4-13(14)22(18,19)20;3-2(4,5)1(6)7/h5-6,12-13H,3-4,7-10H2,1-2H3;(H,6,7)/t12-,13+,14+;/m1./s1.
What are the key properties of (1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid?
(1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 440.44 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171697278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).