(9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one

C17H12F4N2O4S — CID 59268911

IUPAC(9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one
SMILESO=C1CC2c3c(F)cccc3C([C@@H]1O)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H12F4N2O4S/c18-10-3-1-2-9-14(10)11-6-12(24)16(25)15(9)23(11)28(26,27)8-4-5-13(22-7-8)17(19,20)21/h1-5,7,11,15-16,25H,6H2/t11?,15?,16-/m1/s1
InChIKeyHZJOBNCTQDBOQV-QJLPXFQTSA-N
MW416.35 g/mol
LogP2.36
Rot. Bonds2

About (9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one

(9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one (PubChem CID 59268911) has the molecular formula C17H12F4N2O4S and a molecular weight of 416.35 g/mol. Its IUPAC name is (9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one.

Molecular Properties

Compound Name(9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one
PubChem CID59268911
Molecular FormulaC17H12F4N2O4S
Molecular Weight416.35 g/mol
Exact Mass416.05
IUPAC Name(9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one
SMILESO=C1CC2c3c(F)cccc3C([C@@H]1O)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H12F4N2O4S/c18-10-3-1-2-9-14(10)11-6-12(24)16(25)15(9)23(11)28(26,27)8-4-5-13(22-7-8)17(19,20)21/h1-5,7,11,15-16,25H,6H2/t11?,15?,16-/m1/s1
InChIKeyHZJOBNCTQDBOQV-QJLPXFQTSA-N
XLogP2.36
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one with MolForge

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Launch Full Analysis

Related Compounds

(11R)-3-fluoro-11-hydroxy-12-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one
CID 59268870
3-Fluoro-12-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one
CID 59268897
6-Fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one
CID 91261546
3-Fluoro-12-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-ol
CID 91294863
(9S)-11-(aminomethylidene)-3-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol
CID 173282866
(9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol
CID 173283892
(9S)-10-amino-3-fluoro-11-methanimidoyl-12-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol
CID 88222946
(9R)-10-amino-6-fluoro-11-methanimidoyl-12-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol
CID 88225583

Frequently Asked Questions

What is the IUPAC name of (9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one?
The IUPAC name of (9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one (CID 59268911) is (9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one.
What is the SMILES notation for (9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one?
The canonical SMILES for (9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one is O=C1CC2c3c(F)cccc3C([C@@H]1O)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one?
The InChIKey is HZJOBNCTQDBOQV-QJLPXFQTSA-N. The full InChI is InChI=1S/C17H12F4N2O4S/c18-10-3-1-2-9-14(10)11-6-12(24)16(25)15(9)23(11)28(26,27)8-4-5-13(22-7-8)17(19,20)21/h1-5,7,11,15-16,25H,6H2/t11?,15?,16-/m1/s1.
What are the key properties of (9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one?
(9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one has a molecular weight of 416.35 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-fluoro-9-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one is sourced from PubChem (CID 59268911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).