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-10-carboxylic acid

C19H13F3N4O4S — CID 67309028

IUPAC5-[[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-10-carboxylic acid
SMILESO=C(O)c1cccc2c1C1Cc3c(cnn3S(=O)(=O)c3ccc(C(F)(F)F)nc3)C2N1
InChIInChI=1S/C19H13F3N4O4S/c20-19(21,22)15-5-4-9(7-23-15)31(29,30)26-14-6-13-16-10(2-1-3-11(16)18(27)28)17(25-13)12(14)8-24-26/h1-5,7-8,13,17,25H,6H2,(H,27,28)
InChIKeyZYSGLOZFFIMXAV-UHFFFAOYSA-N
MW450.40 g/mol
LogP2.52
Rot. Bonds3

About 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-10-carboxylic acid

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-10-carboxylic acid (PubChem CID 67309028) has the molecular formula C19H13F3N4O4S and a molecular weight of 450.40 g/mol. Its IUPAC name is 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-10-carboxylic acid.

Molecular Properties

Compound Name5-[[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-10-carboxylic acid
PubChem CID67309028
Molecular FormulaC19H13F3N4O4S
Molecular Weight450.40 g/mol
Exact Mass450.06
IUPAC Name5-[[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-10-carboxylic acid
SMILESO=C(O)c1cccc2c1C1Cc3c(cnn3S(=O)(=O)c3ccc(C(F)(F)F)nc3)C2N1
InChIInChI=1S/C19H13F3N4O4S/c20-19(21,22)15-5-4-9(7-23-15)31(29,30)26-14-6-13-16-10(2-1-3-11(16)18(27)28)17(25-13)12(14)8-24-26/h1-5,7-8,13,17,25H,6H2,(H,27,28)
InChIKeyZYSGLOZFFIMXAV-UHFFFAOYSA-N
XLogP2.52
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-10-carboxylic acid?
The IUPAC name of 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-10-carboxylic acid (CID 67309028) is 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-10-carboxylic acid.
What is the SMILES notation for 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-10-carboxylic acid?
The canonical SMILES for 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-10-carboxylic acid is O=C(O)c1cccc2c1C1Cc3c(cnn3S(=O)(=O)c3ccc(C(F)(F)F)nc3)C2N1.
What is the InChIKey of 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-10-carboxylic acid?
The InChIKey is ZYSGLOZFFIMXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O4S/c20-19(21,22)15-5-4-9(7-23-15)31(29,30)26-14-6-13-16-10(2-1-3-11(16)18(27)28)17(25-13)12(14)8-24-26/h1-5,7-8,13,17,25H,6H2,(H,27,28).
What are the key properties of 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-10-carboxylic acid?
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-10-carboxylic acid has a molecular weight of 450.40 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-10-carboxylic acid is sourced from PubChem (CID 67309028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).