13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene

C18H12F4N4O2S — CID 91287266

IUPAC13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)n1ncc2c1CC1NC2c2c(F)cccc21
InChIInChI=1S/C18H12F4N4O2S/c19-12-3-1-2-10-13-6-14-11(17(25-13)16(10)12)8-24-26(14)29(27,28)9-4-5-15(23-7-9)18(20,21)22/h1-5,7-8,13,17,25H,6H2
InChIKeyYLKNAUYZJHUORB-UHFFFAOYSA-N
MW424.38 g/mol
LogP2.96
Rot. Bonds2

About 13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene

13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene (PubChem CID 91287266) has the molecular formula C18H12F4N4O2S and a molecular weight of 424.38 g/mol. Its IUPAC name is 13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene.

Molecular Properties

Compound Name13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
PubChem CID91287266
Molecular FormulaC18H12F4N4O2S
Molecular Weight424.38 g/mol
Exact Mass424.06
IUPAC Name13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)n1ncc2c1CC1NC2c2c(F)cccc21
InChIInChI=1S/C18H12F4N4O2S/c19-12-3-1-2-10-13-6-14-11(17(25-13)16(10)12)8-24-26(14)29(27,28)9-4-5-15(23-7-9)18(20,21)22/h1-5,7-8,13,17,25H,6H2
InChIKeyYLKNAUYZJHUORB-UHFFFAOYSA-N
XLogP2.96
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The IUPAC name of 13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene (CID 91287266) is 13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene.
What is the SMILES notation for 13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The canonical SMILES for 13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene is O=S(=O)(c1ccc(C(F)(F)F)nc1)n1ncc2c1CC1NC2c2c(F)cccc21.
What is the InChIKey of 13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The InChIKey is YLKNAUYZJHUORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O2S/c19-12-3-1-2-10-13-6-14-11(17(25-13)16(10)12)8-24-26(14)29(27,28)9-4-5-15(23-7-9)18(20,21)22/h1-5,7-8,13,17,25H,6H2.
What are the key properties of 13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene has a molecular weight of 424.38 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene is sourced from PubChem (CID 91287266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).