(8R,9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane

C28H33F3N4O3S — CID 122651522

IUPAC(8R,9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane
SMILESCOC[C@@H]1[C@@H](c2ccc(-c3cnn(C)c3C)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCCCN12
InChIInChI=1S/C28H33F3N4O3S/c1-19-22(16-32-33(19)2)20-10-12-21(13-11-20)27-24-17-34(14-6-7-15-35(24)25(27)18-38-3)39(36,37)26-9-5-4-8-23(26)28(29,30)31/h4-5,8-13,16,24-25,27H,6-7,14-15,17-18H2,1-3H3/t24-,25+,27-/m0/s1
InChIKeyNBOCNZLMVQTFFX-WEWMWRJBSA-N
MW562.66 g/mol
LogP4.68
Rot. Bonds6

About (8R,9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane

(8R,9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane (PubChem CID 122651522) has the molecular formula C28H33F3N4O3S and a molecular weight of 562.66 g/mol. Its IUPAC name is (8R,9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane.

Molecular Properties

Compound Name(8R,9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane
PubChem CID122651522
Molecular FormulaC28H33F3N4O3S
Molecular Weight562.66 g/mol
Exact Mass562.22
IUPAC Name(8R,9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane
SMILESCOC[C@@H]1[C@@H](c2ccc(-c3cnn(C)c3C)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCCCN12
InChIInChI=1S/C28H33F3N4O3S/c1-19-22(16-32-33(19)2)20-10-12-21(13-11-20)27-24-17-34(14-6-7-15-35(24)25(27)18-38-3)39(36,37)26-9-5-4-8-23(26)28(29,30)31/h4-5,8-13,16,24-25,27H,6-7,14-15,17-18H2,1-3H3/t24-,25+,27-/m0/s1
InChIKeyNBOCNZLMVQTFFX-WEWMWRJBSA-N
XLogP4.68
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane?
The IUPAC name of (8R,9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane (CID 122651522) is (8R,9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane.
What is the SMILES notation for (8R,9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane?
The canonical SMILES for (8R,9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane is COC[C@@H]1[C@@H](c2ccc(-c3cnn(C)c3C)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCCCN12.
What is the InChIKey of (8R,9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane?
The InChIKey is NBOCNZLMVQTFFX-WEWMWRJBSA-N. The full InChI is InChI=1S/C28H33F3N4O3S/c1-19-22(16-32-33(19)2)20-10-12-21(13-11-20)27-24-17-34(14-6-7-15-35(24)25(27)18-38-3)39(36,37)26-9-5-4-8-23(26)28(29,30)31/h4-5,8-13,16,24-25,27H,6-7,14-15,17-18H2,1-3H3/t24-,25+,27-/m0/s1.
What are the key properties of (8R,9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane?
(8R,9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane has a molecular weight of 562.66 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S)-9-[4-(1,5-dimethylpyrazol-4-yl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane is sourced from PubChem (CID 122651522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).