6-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene

C18H14F4N2O2S — CID 91287675

IUPAC6-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene
SMILESCC1=CC2c3c(F)cccc3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H14F4N2O2S/c1-10-7-14-12-3-2-4-13(19)17(12)15(8-10)24(14)27(25,26)11-5-6-16(23-9-11)18(20,21)22/h2-6,8-9,14-15H,7H2,1H3
InChIKeyNBKVYJJAGBLKHZ-UHFFFAOYSA-N
MW398.38 g/mol
LogP4.38
Rot. Bonds2

About 6-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene

6-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene (PubChem CID 91287675) has the molecular formula C18H14F4N2O2S and a molecular weight of 398.38 g/mol. Its IUPAC name is 6-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene.

Molecular Properties

Compound Name6-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene
PubChem CID91287675
Molecular FormulaC18H14F4N2O2S
Molecular Weight398.38 g/mol
Exact Mass398.07
IUPAC Name6-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene
SMILESCC1=CC2c3c(F)cccc3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H14F4N2O2S/c1-10-7-14-12-3-2-4-13(19)17(12)15(8-10)24(14)27(25,26)11-5-6-16(23-9-11)18(20,21)22/h2-6,8-9,14-15H,7H2,1H3
InChIKeyNBKVYJJAGBLKHZ-UHFFFAOYSA-N
XLogP4.38
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

Vonoprazan
CID 15981397
3-(1-Tosylpyrrolidin-2-yl)pyridine
CID 2738278
3-{1-[(4-Fluorophenyl)sulfonyl]-2-pyrrolidinyl}pyridine
CID 2738275
1-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16233014
1-(4-Fluoro-benzenesulfonyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 9929294
3-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1-phenylsulfonylindole
CID 9950402
1-(4-Fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10091613
1-(3,4-Difluoro-benzenesulfonyl)-3-piperidin-3-yl-1H-indole
CID 10177537
5-(4,5-Difluoro-4''-methanesulfonyl-biphenyl-2-yl)-2-methyl-pyridine
CID 10570444
4'',5''-Difluoro-2''-(6-methyl-pyridin-3-yl)-biphenyl-4-sulfonic acid amide
CID 10713528
4'',5''-Difluoro-2''-(5-methyl-pyridin-2-yl)-biphenyl-4-sulfonic acid amide
CID 10784741
1-[5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 16045147

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene?
The IUPAC name of 6-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene (CID 91287675) is 6-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene.
What is the SMILES notation for 6-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene?
The canonical SMILES for 6-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene is CC1=CC2c3c(F)cccc3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 6-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene?
The InChIKey is NBKVYJJAGBLKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O2S/c1-10-7-14-12-3-2-4-13(19)17(12)15(8-10)24(14)27(25,26)11-5-6-16(23-9-11)18(20,21)22/h2-6,8-9,14-15H,7H2,1H3.
What are the key properties of 6-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene?
6-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene has a molecular weight of 398.38 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene is sourced from PubChem (CID 91287675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).